tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid

C114H129BCl5N31O15 — CID 167618885

IUPACtert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5cnn(C)c5)c(Cl)c(c34)OC[C@H]2C1.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cnn(C)c4)nc31)OC[C@H]1CCCCN21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cnn(C)c4)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.Cn1cc(B(O)O)cn1
InChIInChI=1S/C30H35ClN8O4.C28H29ClN8O3.C26H30Cl2N6O4.C26H28ClN7O2.C4H7BN2O2/c1-16(2)22-24(17(3)8-9-32-22)39-27-20-25(21(31)23(34-27)18-12-33-36(7)13-18)42-15-19-14-37(29(41)43-30(4,5)6)10-11-38(19)26(20)35-28(39)40;1-6-19(38)35-9-10-36-18(13-35)14-40-25-20-26(36)33-28(39)37(24-16(4)7-8-30-22(24)15(2)3)27(20)32-23(21(25)29)17-11-31-34(5)12-17;1-13(2)18-19(14(3)7-8-29-18)34-23-16-20(17(27)21(28)30-23)37-12-15-11-32(25(36)38-26(4,5)6)9-10-33(15)22(16)31-24(34)35;1-14(2)20-22(15(3)8-9-28-20)34-25-18-23(19(27)21(30-25)16-11-29-32(4)12-16)36-13-17-7-5-6-10-33(17)24(18)31-26(34)35;1-7-3-4(2-6-7)5(8)9/h8-9,12-13,16,19H,10-11,14-15H2,1-7H3;6-8,11-12,15,18H,1,9-10,13-14H2,2-5H3;7-8,13,15H,9-12H2,1-6H3;8-9,11-12,14,17H,5-7,10,13H2,1-4H3;2-3,8-9H,1H3/t19-;18-;15-;17-;/m1111./s1
InChIKeyMDNYBGLLPULLKC-ILGSBBITSA-N
MW2361.56 g/mol
LogP14.98
Rot. Bonds13

About tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid

tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid (PubChem CID 167618885) has the molecular formula C114H129BCl5N31O15 and a molecular weight of 2361.56 g/mol. Its IUPAC name is tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid.

Molecular Properties

Compound Nametert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid
PubChem CID167618885
Molecular FormulaC114H129BCl5N31O15
Molecular Weight2361.56 g/mol
Exact Mass2357.88
IUPAC Nametert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5cnn(C)c5)c(Cl)c(c34)OC[C@H]2C1.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cnn(C)c4)nc31)OC[C@H]1CCCCN21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cnn(C)c4)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.Cn1cc(B(O)O)cn1
InChIInChI=1S/C30H35ClN8O4.C28H29ClN8O3.C26H30Cl2N6O4.C26H28ClN7O2.C4H7BN2O2/c1-16(2)22-24(17(3)8-9-32-22)39-27-20-25(21(31)23(34-27)18-12-33-36(7)13-18)42-15-19-14-37(29(41)43-30(4,5)6)10-11-38(19)26(20)35-28(39)40;1-6-19(38)35-9-10-36-18(13-35)14-40-25-20-26(36)33-28(39)37(24-16(4)7-8-30-22(24)15(2)3)27(20)32-23(21(25)29)17-11-31-34(5)12-17;1-13(2)18-19(14(3)7-8-29-18)34-23-16-20(17(27)21(28)30-23)37-12-15-11-32(25(36)38-26(4,5)6)9-10-33(15)22(16)31-24(34)35;1-14(2)20-22(15(3)8-9-28-20)34-25-18-23(19(27)21(30-25)16-11-29-32(4)12-16)36-13-17-7-5-6-10-33(17)24(18)31-26(34)35;1-7-3-4(2-6-7)5(8)9/h8-9,12-13,16,19H,10-11,14-15H2,1-7H3;6-8,11-12,15,18H,1,9-10,13-14H2,2-5H3;7-8,13,15H,9-12H2,1-6H3;8-9,11-12,14,17H,5-7,10,13H2,1-4H3;2-3,8-9H,1H3/t19-;18-;15-;17-;/m1111./s1
InChIKeyMDNYBGLLPULLKC-ILGSBBITSA-N
XLogP14.98
TPSA483.69 Ų
H-Bond Donors2
H-Bond Acceptors43
Rotatable Bonds13
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002361.56
LogP ≤ 514.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid?
The IUPAC name of tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid (CID 167618885) is tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid.
What is the SMILES notation for tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid?
The canonical SMILES for tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5cnn(C)c5)c(Cl)c(c34)OC[C@H]2C1.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cnn(C)c4)nc31)OC[C@H]1CCCCN21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cnn(C)c4)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.Cn1cc(B(O)O)cn1.
What is the InChIKey of tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid?
The InChIKey is MDNYBGLLPULLKC-ILGSBBITSA-N. The full InChI is InChI=1S/C30H35ClN8O4.C28H29ClN8O3.C26H30Cl2N6O4.C26H28ClN7O2.C4H7BN2O2/c1-16(2)22-24(17(3)8-9-32-22)39-27-20-25(21(31)23(34-27)18-12-33-36(7)13-18)42-15-19-14-37(29(41)43-30(4,5)6)10-11-38(19)26(20)35-28(39)40;1-6-19(38)35-9-10-36-18(13-35)14-40-25-20-26(36)33-28(39)37(24-16(4)7-8-30-22(24)15(2)3)27(20)32-23(21(25)29)17-11-31-34(5)12-17;1-13(2)18-19(14(3)7-8-29-18)34-23-16-20(17(27)21(28)30-23)37-12-15-11-32(25(36)38-26(4,5)6)9-10-33(15)22(16)31-24(34)35;1-14(2)20-22(15(3)8-9-28-20)34-25-18-23(19(27)21(30-25)16-11-29-32(4)12-16)36-13-17-7-5-6-10-33(17)24(18)31-26(34)35;1-7-3-4(2-6-7)5(8)9/h8-9,12-13,16,19H,10-11,14-15H2,1-7H3;6-8,11-12,15,18H,1,9-10,13-14H2,2-5H3;7-8,13,15H,9-12H2,1-6H3;8-9,11-12,14,17H,5-7,10,13H2,1-4H3;2-3,8-9H,1H3/t19-;18-;15-;17-;/m1111./s1.
What are the key properties of tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid?
tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid has a molecular weight of 2361.56 g/mol, XLogP of 14.98, 13 rotatable bonds, 2 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid is sourced from PubChem (CID 167618885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).