2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid

C24H25N5O3 — CID 170971057

IUPAC2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCCCC3)c(C#N)c(=O)n2c1
InChIInChI=1S/C24H25N5O3/c1-15-12-18(16(2)26-20-9-5-4-8-17(20)24(31)32)22-27-21(28-10-6-3-7-11-28)19(13-25)23(30)29(22)14-15/h4-5,8-9,12,14,16,26H,3,6-7,10-11H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyKKORABQVCKPBGA-MRXNPFEDSA-N
MW431.50 g/mol
LogP3.74
Rot. Bonds5

About 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid

2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid (PubChem CID 170971057) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
PubChem CID170971057
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCCCC3)c(C#N)c(=O)n2c1
InChIInChI=1S/C24H25N5O3/c1-15-12-18(16(2)26-20-9-5-4-8-17(20)24(31)32)22-27-21(28-10-6-3-7-11-28)19(13-25)23(30)29(22)14-15/h4-5,8-9,12,14,16,26H,3,6-7,10-11H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyKKORABQVCKPBGA-MRXNPFEDSA-N
XLogP3.74
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid (CID 170971057) is 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCCCC3)c(C#N)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The InChIKey is KKORABQVCKPBGA-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-15-12-18(16(2)26-20-9-5-4-8-17(20)24(31)32)22-27-21(28-10-6-3-7-11-28)19(13-25)23(30)29(22)14-15/h4-5,8-9,12,14,16,26H,3,6-7,10-11H2,1-2H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid has a molecular weight of 431.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 170971057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).