16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C111H124Cl3N25O9 — CID 167640675

About 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167640675) has the molecular formula C111H124Cl3N25O9 and a molecular weight of 2058.74 g/mol. Its IUPAC name is 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167640675
• Molecular Formula: C111H124Cl3N25O9
• Molecular Weight: 2058.74 g/mol
• Exact Mass: 2055.91
• IUPAC Name: 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2CN(C)c3c(c4cc(Cl)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(Cl)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(Cl)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C40H48ClN9O3.C36H39ClN8O3.C35H37ClN8O3/c1-10-30(51)48-21-26-20-47(17-11-16-45(7)8)37-35(49(26)19-25(48)6)27-18-28(41)33(31-23(4)12-13-29-36(31)46(9)40(53)43-29)44-38(27)50(39(37)52)34-24(5)14-15-42-32(34)22(2)3;1-9-26(46)43-17-22-16-41(7)33-31(44(22)15-21(43)6)23-14-24(37)29(27-19(4)10-11-25-32(27)42(8)36(48)39-25)40-34(23)45(35(33)47)30-20(5)12-13-38-28(30)18(2)3;1-8-25(45)42-16-21-14-38-29-31(43(21)15-20(42)6)22-13-23(36)28(26-18(4)9-10-24-32(26)41(7)35(47)39-24)40-33(22)44(34(29)46)30-19(5)11-12-37-27(30)17(2)3/h10,12-15,18,22,25-26H,1,11,16-17,19-21H2,2-9H3,(H,43,53);9-14,18,21-22H,1,15-17H2,2-8H3,(H,39,48);8-13,17,20-21,38H,1,14-16H2,2-7H3,(H,39,47)
• InChIKey: PCUSLOAUWOMWCZ-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 349.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2058.74
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167640675) is 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CN(C)c3c(c4cc(Cl)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(Cl)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(Cl)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is PCUSLOAUWOMWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN9O3.C36H39ClN8O3.C35H37ClN8O3/c1-10-30(51)48-21-26-20-47(17-11-16-45(7)8)37-35(49(26)19-25(48)6)27-18-28(41)33(31-23(4)12-13-29-36(31)46(9)40(53)43-29)44-38(27)50(39(37)52)34-24(5)14-15-42-32(34)22(2)3;1-9-26(46)43-17-22-16-41(7)33-31(44(22)15-21(43)6)23-14-24(37)29(27-19(4)10-11-25-32(27)42(8)36(48)39-25)40-34(23)45(35(33)47)30-20(5)12-13-38-28(30)18(2)3;1-8-25(45)42-16-21-14-38-29-31(43(21)15-20(42)6)22-13-23(36)28(26-18(4)9-10-24-32(26)41(7)35(47)39-24)40-33(22)44(34(29)46)30-19(5)11-12-37-27(30)17(2)3/h10,12-15,18,22,25-26H,1,11,16-17,19-21H2,2-9H3,(H,43,53);9-14,18,21-22H,1,15-17H2,2-8H3,(H,39,48);8-13,17,20-21,38H,1,14-16H2,2-7H3,(H,39,47).

What are the key properties of 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 2058.74 g/mol, XLogP of 15.49, 16 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-9-[3-(dimethylamino)propyl]-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;16-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167640675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).