13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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

C35H30ClN7O2 — CID 123881245

IUPAC13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3-c3ccc4ccncc4c3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C35H30ClN7O2/c1-21-4-3-5-32(30-15-24(11-13-38-30)34-31(41-35(21)45)19-40-42(34)2)43-20-39-29(17-33(43)44)28-16-26(36)8-9-27(28)23-7-6-22-10-12-37-18-25(22)14-23/h6-21,32H,3-5H2,1-2H3,(H,41,45)
InChIKeyDTULLKYSZWCTFY-UHFFFAOYSA-N
MW616.13 g/mol
LogP6.92
Rot. Bonds3

About 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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

13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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 (PubChem CID 123881245) has the molecular formula C35H30ClN7O2 and a molecular weight of 616.13 g/mol. Its IUPAC name is 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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.

Molecular Properties

Compound Name13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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
PubChem CID123881245
Molecular FormulaC35H30ClN7O2
Molecular Weight616.13 g/mol
Exact Mass615.21
IUPAC Name13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3-c3ccc4ccncc4c3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C35H30ClN7O2/c1-21-4-3-5-32(30-15-24(11-13-38-30)34-31(41-35(21)45)19-40-42(34)2)43-20-39-29(17-33(43)44)28-16-26(36)8-9-27(28)23-7-6-22-10-12-37-18-25(22)14-23/h6-21,32H,3-5H2,1-2H3,(H,41,45)
InChIKeyDTULLKYSZWCTFY-UHFFFAOYSA-N
XLogP6.92
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.13
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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 with MolForge

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Related Compounds

(9R,13S)-13-[4-[5-chloro-2-(2-methylphenyl)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 118277178
13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]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 123668879
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethoxy)phenyl]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 118277367
2-[4-[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]pyrazol-1-yl]acetic acid
CID 118277902
2-[4-[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]pyrazol-1-yl]acetic acid
CID 123806437
(9R,13S)-13-[4-(5-chloro-2-pyridin-2-ylphenyl)-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;2,2,2-trifluoroacetic acid
CID 118278005
(9R,13S)-13-[4-(5-chloro-2-hydroxyphenyl)-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;2,2,2-trifluoroacetic acid
CID 118277310
(9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-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;2,2,2-trifluoroacetic acid
CID 118277247
(9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-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;2,2,2-trifluoroacetic acid
CID 118277186
(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-[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
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

Frequently Asked Questions

What is the IUPAC name of 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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?
The IUPAC name of 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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 123881245) is 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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.
What is the SMILES notation for 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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?
The canonical SMILES for 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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 is CC1CCCC(n2cnc(-c3cc(Cl)ccc3-c3ccc4ccncc4c3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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?
The InChIKey is DTULLKYSZWCTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN7O2/c1-21-4-3-5-32(30-15-24(11-13-38-30)34-31(41-35(21)45)19-40-42(34)2)43-20-39-29(17-33(43)44)28-16-26(36)8-9-27(28)23-7-6-22-10-12-37-18-25(22)14-23/h6-21,32H,3-5H2,1-2H3,(H,41,45).
What are the key properties of 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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?
13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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 has a molecular weight of 616.13 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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 is sourced from PubChem (CID 123881245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).