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

C29H23ClN6O2 — CID 171902734

IUPAC7-[2-chloro-6-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3ccn4ncnc4c3)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C29H23ClN6O2/c30-23-7-3-6-21(17-10-11-35-26(13-17)32-16-33-35)27(23)18-8-9-22-24(12-18)34-29(38)36(28(22)37)25-15-31-14-19-4-1-2-5-20(19)25/h1-7,10-11,13-16,18,22,24H,8-9,12H2,(H,34,38)
InChIKeyBRHGIJHXEYHQAA-UHFFFAOYSA-N
MW523.00 g/mol
LogP5.61
Rot. Bonds3

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

7-[2-chloro-6-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902734) has the molecular formula C29H23ClN6O2 and a molecular weight of 523.00 g/mol. Its IUPAC name is 7-[2-chloro-6-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902734
Molecular FormulaC29H23ClN6O2
Molecular Weight523.00 g/mol
Exact Mass522.16
IUPAC Name7-[2-chloro-6-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3ccn4ncnc4c3)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C29H23ClN6O2/c30-23-7-3-6-21(17-10-11-35-26(13-17)32-16-33-35)27(23)18-8-9-22-24(12-18)34-29(38)36(28(22)37)25-15-31-14-19-4-1-2-5-20(19)25/h1-7,10-11,13-16,18,22,24H,8-9,12H2,(H,34,38)
InChIKeyBRHGIJHXEYHQAA-UHFFFAOYSA-N
XLogP5.61
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-chloro-6-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902734) is 7-[2-chloro-6-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3c(Cl)cccc3-c3ccn4ncnc4c3)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-6-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is BRHGIJHXEYHQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN6O2/c30-23-7-3-6-21(17-10-11-35-26(13-17)32-16-33-35)27(23)18-8-9-22-24(12-18)34-29(38)36(28(22)37)25-15-31-14-19-4-1-2-5-20(19)25/h1-7,10-11,13-16,18,22,24H,8-9,12H2,(H,34,38).
What are the key properties of 7-[2-chloro-6-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 523.00 g/mol, XLogP of 5.61, 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-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).