2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

C28H29N5O3 — CID 170971509

About 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170971509) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
• PubChem CID: 170971509
• Molecular Formula: C28H29N5O3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.23
• IUPAC Name: 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(c4ccccn4)C3)c(C)c(=O)n2c1
• InChI: InChI=1S/C28H29N5O3/c1-17-14-22(19(3)30-24-10-5-4-8-21(24)28(35)36)26-31-25(18(2)27(34)33(26)15-17)32-13-11-20(16-32)23-9-6-7-12-29-23/h4-10,12,14-15,19-20,30H,11,13,16H2,1-3H3,(H,35,36)/t19-,20?/m1/s1
• InChIKey: XGCQSQIRBGLWDQ-FIWHBWSRSA-N
• XLogP: 4.57
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170971509) is 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(c4ccccn4)C3)c(C)c(=O)n2c1.

What is the InChIKey of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?

The InChIKey is XGCQSQIRBGLWDQ-FIWHBWSRSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-17-14-22(19(3)30-24-10-5-4-8-21(24)28(35)36)26-31-25(18(2)27(34)33(26)15-17)32-13-11-20(16-32)23-9-6-7-12-29-23/h4-10,12,14-15,19-20,30H,11,13,16H2,1-3H3,(H,35,36)/t19-,20?/m1/s1.

What are the key properties of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 483.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170971509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).