2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

C26H23ClN4O3 — CID 170971083

IUPAC2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1c(N2Cc3ccccc3C2)nc2c([C@@H](C)Nc3ccccc3C(=O)O)cc(Cl)cn2c1=O
InChIInChI=1S/C26H23ClN4O3/c1-15-23(30-12-17-7-3-4-8-18(17)13-30)29-24-21(11-19(27)14-31(24)25(15)32)16(2)28-22-10-6-5-9-20(22)26(33)34/h3-11,14,16,28H,12-13H2,1-2H3,(H,33,34)/t16-/m1/s1
InChIKeyBMAVIHNXMIKRDQ-MRXNPFEDSA-N
MW474.95 g/mol
LogP5.05
Rot. Bonds5

About 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170971083) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170971083
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1c(N2Cc3ccccc3C2)nc2c([C@@H](C)Nc3ccccc3C(=O)O)cc(Cl)cn2c1=O
InChIInChI=1S/C26H23ClN4O3/c1-15-23(30-12-17-7-3-4-8-18(17)13-30)29-24-21(11-19(27)14-31(24)25(15)32)16(2)28-22-10-6-5-9-20(22)26(33)34/h3-11,14,16,28H,12-13H2,1-2H3,(H,33,34)/t16-/m1/s1
InChIKeyBMAVIHNXMIKRDQ-MRXNPFEDSA-N
XLogP5.05
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971462
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405
tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520376
2-[[(1R)-1-[3,7-dimethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971634
2-[[(1R)-1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971036
2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170970997
2-[1-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971572
2-[1-[2-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971208
2-[1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174211328
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170173825
6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 170173931
5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971252

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170971083) is 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1c(N2Cc3ccccc3C2)nc2c([C@@H](C)Nc3ccccc3C(=O)O)cc(Cl)cn2c1=O.
What is the InChIKey of 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is BMAVIHNXMIKRDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-15-23(30-12-17-7-3-4-8-18(17)13-30)29-24-21(11-19(27)14-31(24)25(15)32)16(2)28-22-10-6-5-9-20(22)26(33)34/h3-11,14,16,28H,12-13H2,1-2H3,(H,33,34)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 474.95 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170971083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).