15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one

C33H33ClN6O2 — CID 123285479

IUPAC15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one
SMILESCc1ncn(-c2ccc(Cl)cc2C2=CC(=O)N(C3CCCCC(C)C(=O)Nc4ccccc4-c4ccnc3c4)CC2)n1
InChIInChI=1S/C33H33ClN6O2/c1-21-7-3-6-10-31(29-17-23(13-15-35-29)26-8-4-5-9-28(26)37-33(21)42)39-16-14-24(18-32(39)41)27-19-25(34)11-12-30(27)40-20-36-22(2)38-40/h4-5,8-9,11-13,15,17-21,31H,3,6-7,10,14,16H2,1-2H3,(H,37,42)
InChIKeyXDQMHFQERNCYGJ-UHFFFAOYSA-N
MW581.12 g/mol
LogP6.80
Rot. Bonds3

About 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one

15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one (PubChem CID 123285479) has the molecular formula C33H33ClN6O2 and a molecular weight of 581.12 g/mol. Its IUPAC name is 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one.

Molecular Properties

Compound Name15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one
PubChem CID123285479
Molecular FormulaC33H33ClN6O2
Molecular Weight581.12 g/mol
Exact Mass580.24
IUPAC Name15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one
SMILESCc1ncn(-c2ccc(Cl)cc2C2=CC(=O)N(C3CCCCC(C)C(=O)Nc4ccccc4-c4ccnc3c4)CC2)n1
InChIInChI=1S/C33H33ClN6O2/c1-21-7-3-6-10-31(29-17-23(13-15-35-29)26-8-4-5-9-28(26)37-33(21)42)39-16-14-24(18-32(39)41)27-19-25(34)11-12-30(27)40-20-36-22(2)38-40/h4-5,8-9,11-13,15,17-21,31H,3,6-7,10,14,16H2,1-2H3,(H,37,42)
InChIKeyXDQMHFQERNCYGJ-UHFFFAOYSA-N
XLogP6.80
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.12
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one with MolForge

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Related Compounds

(10R,14S)-14-[4-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060367
(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 90060622
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 126627723
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118286044
(9R)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 126627685
(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060445
13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(2,2-difluorocyclopropyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123244903
(9R)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(2,2-difluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 126627744
(10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one
CID 144566678
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 73053283
3-fluoro-4-methyl-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile
CID 126607020
(10R,14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060344

Frequently Asked Questions

What is the IUPAC name of 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one?
The IUPAC name of 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one (CID 123285479) is 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one.
What is the SMILES notation for 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one?
The canonical SMILES for 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one is Cc1ncn(-c2ccc(Cl)cc2C2=CC(=O)N(C3CCCCC(C)C(=O)Nc4ccccc4-c4ccnc3c4)CC2)n1.
What is the InChIKey of 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one?
The InChIKey is XDQMHFQERNCYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O2/c1-21-7-3-6-10-31(29-17-23(13-15-35-29)26-8-4-5-9-28(26)37-33(21)42)39-16-14-24(18-32(39)41)27-19-25(34)11-12-30(27)40-20-36-22(2)38-40/h4-5,8-9,11-13,15,17-21,31H,3,6-7,10,14,16H2,1-2H3,(H,37,42).
What are the key properties of 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one?
15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one has a molecular weight of 581.12 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-[5-chloro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one is sourced from PubChem (CID 123285479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).