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

C26H24N4O4 — CID 170173825

IUPAC2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCOc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)cc(=O)n2c1
InChIInChI=1S/C26H24N4O4/c1-16(27-22-10-6-5-9-20(22)26(32)33)21-11-19(34-2)15-30-24(31)12-23(28-25(21)30)29-13-17-7-3-4-8-18(17)14-29/h3-12,15-16,27H,13-14H2,1-2H3,(H,32,33)/t16-/m1/s1
InChIKeyQZZIMMZVIZZHNO-MRXNPFEDSA-N
MW456.50 g/mol
LogP4.09
Rot. Bonds6

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

2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170173825) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170173825
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCOc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)cc(=O)n2c1
InChIInChI=1S/C26H24N4O4/c1-16(27-22-10-6-5-9-20(22)26(32)33)21-11-19(34-2)15-30-24(31)12-23(28-25(21)30)29-13-17-7-3-4-8-18(17)14-29/h3-12,15-16,27H,13-14H2,1-2H3,(H,32,33)/t16-/m1/s1
InChIKeyQZZIMMZVIZZHNO-MRXNPFEDSA-N
XLogP4.09
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[1-[2-(azetidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971605
2-[1-[7-methyl-2-(4-methyl-3-oxopiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971738
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
2-[[(1R)-1-[7-methyl-2-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520283
2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971512
2-[[(1R)-1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520304
2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971428
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-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170970997
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
CID 170174031
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
CID 170174026
4-hydroxy-2-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971100

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 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) is 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is COc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)cc(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is QZZIMMZVIZZHNO-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-16(27-22-10-6-5-9-20(22)26(32)33)21-11-19(34-2)15-30-24(31)12-23(28-25(21)30)29-13-17-7-3-4-8-18(17)14-29/h3-12,15-16,27H,13-14H2,1-2H3,(H,32,33)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170173825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).