5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide

C29H24ClN5O3 — CID 171902773

IUPAC5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1
InChIInChI=1S/C29H24ClN5O3/c30-23-7-3-6-21(18-10-19(27(31)36)14-32-13-18)26(23)16-8-9-22-24(11-16)34-29(38)35(28(22)37)25-15-33-12-17-4-1-2-5-20(17)25/h1-7,10,12-16,22,24H,8-9,11H2,(H2,31,36)(H,34,38)
InChIKeyGPZNUEYACXQQSZ-UHFFFAOYSA-N
MW526.00 g/mol
LogP5.06
Rot. Bonds4

About 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide

5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide (PubChem CID 171902773) has the molecular formula C29H24ClN5O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide
PubChem CID171902773
Molecular FormulaC29H24ClN5O3
Molecular Weight526.00 g/mol
Exact Mass525.16
IUPAC Name5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1
InChIInChI=1S/C29H24ClN5O3/c30-23-7-3-6-21(18-10-19(27(31)36)14-32-13-18)26(23)16-8-9-22-24(11-16)34-29(38)35(28(22)37)25-15-33-12-17-4-1-2-5-20(17)25/h1-7,10,12-16,22,24H,8-9,11H2,(H2,31,36)(H,34,38)
InChIKeyGPZNUEYACXQQSZ-UHFFFAOYSA-N
XLogP5.06
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenoxy]acetamide
CID 171902685
7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902782
7-(2-chloro-6-imidazo[1,2-a]pyridin-6-ylphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902739
7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902698
7-(6-chloro-2-fluoro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902910
7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902883
2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
CID 171902896
7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902825
7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione
CID 171902625
5-(2-chloro-6-pyridin-3-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 155295369
5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 155295374
7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902997

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide (CID 171902773) is 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide is NC(=O)c1cncc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1.
What is the InChIKey of 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is GPZNUEYACXQQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O3/c30-23-7-3-6-21(18-10-19(27(31)36)14-32-13-18)26(23)16-8-9-22-24(11-16)34-29(38)35(28(22)37)25-15-33-12-17-4-1-2-5-20(17)25/h1-7,10,12-16,22,24H,8-9,11H2,(H2,31,36)(H,34,38).
What are the key properties of 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide?
5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 171902773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).