2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane

C29H28N4O3 — CID 123346237

IUPAC2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane
SMILESC1CCCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3C(=O)O)ccc2n1
InChIInChI=1S/C24H18N4O3.C5H10/c25-24-26-20-10-9-14(17-7-3-4-8-18(17)23(30)31)11-19(20)21(27-24)22(29)28-12-15-5-1-2-6-16(15)13-28;1-2-4-5-3-1/h1-11H,12-13H2,(H,30,31)(H2,25,26,27);1-5H2
InChIKeyKYDFGQJDHPVNKO-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.68
Rot. Bonds3

About 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane (PubChem CID 123346237) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane
PubChem CID123346237
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane
SMILESC1CCCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3C(=O)O)ccc2n1
InChIInChI=1S/C24H18N4O3.C5H10/c25-24-26-20-10-9-14(17-7-3-4-8-18(17)23(30)31)11-19(20)21(27-24)22(29)28-12-15-5-1-2-6-16(15)13-28;1-2-4-5-3-1/h1-11H,12-13H2,(H,30,31)(H2,25,26,27);1-5H2
InChIKeyKYDFGQJDHPVNKO-UHFFFAOYSA-N
XLogP5.68
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide
CID 67368190
[2-amino-6-[2-(aminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 59483557
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone
CID 46701696
1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide
CID 58457201
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 59483504
(2-amino-6-pyridin-4-ylquinazolin-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 25161019
N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide
CID 59483519
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-5-fluorobenzamide
CID 46701760
[2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943577
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide
CID 46701818
1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclopentane-1-carboxylic acid
CID 52939547
[2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 134130489

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane?
The IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane (CID 123346237) is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane.
What is the SMILES notation for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane?
The canonical SMILES for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane is C1CCCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3C(=O)O)ccc2n1.
What is the InChIKey of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane?
The InChIKey is KYDFGQJDHPVNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3.C5H10/c25-24-26-20-10-9-14(17-7-3-4-8-18(17)23(30)31)11-19(20)21(27-24)22(29)28-12-15-5-1-2-6-16(15)13-28;1-2-4-5-3-1/h1-11H,12-13H2,(H,30,31)(H2,25,26,27);1-5H2.
What are the key properties of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane?
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane has a molecular weight of 480.57 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoic acid;cyclopentane is sourced from PubChem (CID 123346237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).