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

C30H28N6O3 — CID 58457201

IUPAC1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C30H28N6O3/c1-32-27(37)25-11-6-14-36(25)28(38)22-10-5-4-9-21(22)18-12-13-24-23(15-18)26(34-30(31)33-24)29(39)35-16-19-7-2-3-8-20(19)17-35/h2-5,7-10,12-13,15,25H,6,11,14,16-17H2,1H3,(H,32,37)(H2,31,33,34)
InChIKeyABEZDPPZLVLETH-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.39
Rot. Bonds4

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

1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 58457201) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID58457201
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C30H28N6O3/c1-32-27(37)25-11-6-14-36(25)28(38)22-10-5-4-9-21(22)18-12-13-24-23(15-18)26(34-30(31)33-24)29(39)35-16-19-7-2-3-8-20(19)17-35/h2-5,7-10,12-13,15,25H,6,11,14,16-17H2,1H3,(H,32,37)(H2,31,33,34)
InChIKeyABEZDPPZLVLETH-UHFFFAOYSA-N
XLogP3.39
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.39
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]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide (CID 58457201) is 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide is CNC(=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]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is ABEZDPPZLVLETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-32-27(37)25-11-6-14-36(25)28(38)22-10-5-4-9-21(22)18-12-13-24-23(15-18)26(34-30(31)33-24)29(39)35-16-19-7-2-3-8-20(19)17-35/h2-5,7-10,12-13,15,25H,6,11,14,16-17H2,1H3,(H,32,37)(H2,31,33,34).
What are the key properties of 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide?
1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 3.39, 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]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58457201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).