(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one

C28H31ClN4O5 — CID 164638850

IUPAC(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
SMILESCOc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3nn(C)c(C)c3Cl)C[C@H]1NC(=O)CC2
InChIInChI=1S/C28H31ClN4O5/c1-17-26(29)27(31-32(17)2)28(35)33-12-11-22-21(15-33)30-25(34)10-8-18-7-9-23(36-3)24(14-18)38-20-6-4-5-19(13-20)16-37-22/h4-7,9,13-14,21-22H,8,10-12,15-16H2,1-3H3,(H,30,34)/t21-,22+/m1/s1
InChIKeyGMBDDNANKQPHAH-YADHBBJMSA-N
MW539.03 g/mol
LogP4.05
Rot. Bonds2

About (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one

(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one (PubChem CID 164638850) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one.

Molecular Properties

Compound Name(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
PubChem CID164638850
Molecular FormulaC28H31ClN4O5
Molecular Weight539.03 g/mol
Exact Mass538.20
IUPAC Name(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
SMILESCOc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3nn(C)c(C)c3Cl)C[C@H]1NC(=O)CC2
InChIInChI=1S/C28H31ClN4O5/c1-17-26(29)27(31-32(17)2)28(35)33-12-11-22-21(15-33)30-25(34)10-8-18-7-9-23(36-3)24(14-18)38-20-6-4-5-19(13-20)16-37-22/h4-7,9,13-14,21-22H,8,10-12,15-16H2,1-3H3,(H,30,34)/t21-,22+/m1/s1
InChIKeyGMBDDNANKQPHAH-YADHBBJMSA-N
XLogP4.05
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one with MolForge

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Related Compounds

(10R,15S)-23-methoxy-13-(5-methyl-1,2-oxazole-4-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131939151
(10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
CID 131928187
(10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131940008
(10R,15S)-13-(2-imidazol-1-ylacetyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131921436
(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131917045
(10R,15S)-13-[2-(4-hydroxypiperidin-1-yl)acetyl]-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131898748
(10R,15S)-13-(1,5-dimethylpyrazole-3-carbonyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131944304
(10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridine-2-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
CID 131913065
(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165421955
(10R,15S)-13-(1,3-dimethylpyrazole-4-carbonyl)-25-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131898670
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(1-methyl-6-oxopyridazine-3-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131899882
(10R,15S)-13-(cyclobutanecarbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
CID 131903539

Frequently Asked Questions

What is the IUPAC name of (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
The IUPAC name of (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one (CID 164638850) is (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one.
What is the SMILES notation for (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
The canonical SMILES for (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one is COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3nn(C)c(C)c3Cl)C[C@H]1NC(=O)CC2.
What is the InChIKey of (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
The InChIKey is GMBDDNANKQPHAH-YADHBBJMSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c1-17-26(29)27(31-32(17)2)28(35)33-12-11-22-21(15-33)30-25(34)10-8-18-7-9-23(36-3)24(14-18)38-20-6-4-5-19(13-20)16-37-22/h4-7,9,13-14,21-22H,8,10-12,15-16H2,1-3H3,(H,30,34)/t21-,22+/m1/s1.
What are the key properties of (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one has a molecular weight of 539.03 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one is sourced from PubChem (CID 164638850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).