6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H23ClN6O3 — CID 171121786

IUPAC6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3Cc4ccncc4C3)n(C)c(=O)c2c1
InChIInChI=1S/C25H23ClN6O3/c1-13-8-17(14(2)28-19-4-5-20(26)29-22(19)24(34)35)21-18(9-13)23(33)31(3)25(30-21)32-11-15-6-7-27-10-16(15)12-32/h4-10,14,28H,11-12H2,1-3H3,(H,34,35)/t14-/m1/s1
InChIKeyNTAJKWXFTUHESI-CQSZACIVSA-N
MW490.95 g/mol
LogP4.08
Rot. Bonds5

About 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 171121786) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID171121786
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Name6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3Cc4ccncc4C3)n(C)c(=O)c2c1
InChIInChI=1S/C25H23ClN6O3/c1-13-8-17(14(2)28-19-4-5-20(26)29-22(19)24(34)35)21-18(9-13)23(33)31(3)25(30-21)32-11-15-6-7-27-10-16(15)12-32/h4-10,14,28H,11-12H2,1-3H3,(H,34,35)/t14-/m1/s1
InChIKeyNTAJKWXFTUHESI-CQSZACIVSA-N
XLogP4.08
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 171121786) is 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3Cc4ccncc4C3)n(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is NTAJKWXFTUHESI-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-13-8-17(14(2)28-19-4-5-20(26)29-22(19)24(34)35)21-18(9-13)23(33)31(3)25(30-21)32-11-15-6-7-27-10-16(15)12-32/h4-10,14,28H,11-12H2,1-3H3,(H,34,35)/t14-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 490.95 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 171121786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).