1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile

C29H25ClN10O2 — CID 123461388

IUPAC1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C#N)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C29H25ClN10O2/c1-17-4-3-5-26(23-10-18(8-9-32-23)28-24(35-29(17)42)14-34-38(28)2)39-16-33-22(12-27(39)41)21-11-19(30)6-7-25(21)40-15-20(13-31)36-37-40/h6-12,14-17,26H,3-5H2,1-2H3,(H,35,42)
InChIKeyWPHBMLYLEDKCAR-UHFFFAOYSA-N
MW581.04 g/mol
LogP4.16
Rot. Bonds3

About 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile

1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile (PubChem CID 123461388) has the molecular formula C29H25ClN10O2 and a molecular weight of 581.04 g/mol. Its IUPAC name is 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
PubChem CID123461388
Molecular FormulaC29H25ClN10O2
Molecular Weight581.04 g/mol
Exact Mass580.19
IUPAC Name1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C#N)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C29H25ClN10O2/c1-17-4-3-5-26(23-10-18(8-9-32-23)28-24(35-29(17)42)14-34-38(28)2)39-16-33-22(12-27(39)41)21-11-19(30)6-7-25(21)40-15-20(13-31)36-37-40/h6-12,14-17,26H,3-5H2,1-2H3,(H,35,42)
InChIKeyWPHBMLYLEDKCAR-UHFFFAOYSA-N
XLogP4.16
TPSA149.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile with MolForge

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Related Compounds

(9R,13S)-13-[4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277283
13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123911868
1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
CID 123237687
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-ethyl-3-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277208
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277264
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5,9-dimethyl-4,5,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),3,14,16-pentaen-8-one
CID 136947820
1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 121249024
1-[4-chloro-2-[1-[3-(difluoromethyl)-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
CID 123575304
14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile
CID 123751196
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 175861367
(9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135195520
(9R,13S)-13-[4-[5-chloro-2-(4-cyclopropyltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135195523

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile (CID 123461388) is 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile is CC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C#N)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile?
The InChIKey is WPHBMLYLEDKCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN10O2/c1-17-4-3-5-26(23-10-18(8-9-32-23)28-24(35-29(17)42)14-34-38(28)2)39-16-33-22(12-27(39)41)21-11-19(30)6-7-25(21)40-15-20(13-31)36-37-40/h6-12,14-17,26H,3-5H2,1-2H3,(H,35,42).
What are the key properties of 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile?
1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile has a molecular weight of 581.04 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile is sourced from PubChem (CID 123461388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).