7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C30H25ClN6O2 — CID 171902696

IUPAC7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCc1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)cn2ncnc12
InChIInChI=1S/C30H25ClN6O2/c1-17-11-20(15-36-28(17)33-16-34-36)22-7-4-8-24(31)27(22)18-9-10-23-25(12-18)35-30(39)37(29(23)38)26-14-32-13-19-5-2-3-6-21(19)26/h2-8,11,13-16,18,23,25H,9-10,12H2,1H3,(H,35,39)
InChIKeyCFNYMGWTOZWQLW-UHFFFAOYSA-N
MW537.02 g/mol
LogP5.92
Rot. Bonds3

About 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902696) has the molecular formula C30H25ClN6O2 and a molecular weight of 537.02 g/mol. Its IUPAC name is 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902696
Molecular FormulaC30H25ClN6O2
Molecular Weight537.02 g/mol
Exact Mass536.17
IUPAC Name7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCc1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)cn2ncnc12
InChIInChI=1S/C30H25ClN6O2/c1-17-11-20(15-36-28(17)33-16-34-36)22-7-4-8-24(31)27(22)18-9-10-23-25(12-18)35-30(39)37(29(23)38)26-14-32-13-19-5-2-3-6-21(19)26/h2-8,11,13-16,18,23,25H,9-10,12H2,1H3,(H,35,39)
InChIKeyCFNYMGWTOZWQLW-UHFFFAOYSA-N
XLogP5.92
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902696) is 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is Cc1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)cn2ncnc12.
What is the InChIKey of 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is CFNYMGWTOZWQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN6O2/c1-17-11-20(15-36-28(17)33-16-34-36)22-7-4-8-24(31)27(22)18-9-10-23-25(12-18)35-30(39)37(29(23)38)26-14-32-13-19-5-2-3-6-21(19)26/h2-8,11,13-16,18,23,25H,9-10,12H2,1H3,(H,35,39).
What are the key properties of 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 537.02 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).