1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide

C29H26N6O3 — CID 67368190

IUPAC1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H26N6O3/c30-26(36)24-10-5-13-35(24)27(37)21-9-4-3-8-20(21)17-11-12-23-22(14-17)25(33-29(31)32-23)28(38)34-15-18-6-1-2-7-19(18)16-34/h1-4,6-9,11-12,14,24H,5,10,13,15-16H2,(H2,30,36)(H2,31,32,33)
InChIKeyHTKLIOLJXQBYJQ-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.12
Rot. Bonds4

About 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide

1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 67368190) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID67368190
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H26N6O3/c30-26(36)24-10-5-13-35(24)27(37)21-9-4-3-8-20(21)17-11-12-23-22(14-17)25(33-29(31)32-23)28(38)34-15-18-6-1-2-7-19(18)16-34/h1-4,6-9,11-12,14,24H,5,10,13,15-16H2,(H2,30,36)(H2,31,32,33)
InChIKeyHTKLIOLJXQBYJQ-UHFFFAOYSA-N
XLogP3.12
TPSA135.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide (CID 67368190) is 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is HTKLIOLJXQBYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c30-26(36)24-10-5-13-35(24)27(37)21-9-4-3-8-20(21)17-11-12-23-22(14-17)25(33-29(31)32-23)28(38)34-15-18-6-1-2-7-19(18)16-34/h1-4,6-9,11-12,14,24H,5,10,13,15-16H2,(H2,30,36)(H2,31,32,33).
What are the key properties of 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide?
1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67368190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).