1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide

C30H30N6O5S — CID 46701504

About 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide

1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide (PubChem CID 46701504) has the molecular formula C30H30N6O5S and a molecular weight of 586.67 g/mol. Its IUPAC name is 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
• PubChem CID: 46701504
• Molecular Formula: C30H30N6O5S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.20
• IUPAC Name: 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
• SMILES: Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3S(=O)(=O)N3CCCC3C(=O)NCCO)ccc2n1
• InChI: InChI=1S/C30H30N6O5S/c31-30-33-24-12-11-19(16-23(24)27(34-30)29(39)35-17-20-6-1-2-7-21(20)18-35)22-8-3-4-10-26(22)42(40,41)36-14-5-9-25(36)28(38)32-13-15-37/h1-4,6-8,10-12,16,25,37H,5,9,13-15,17-18H2,(H,32,38)(H2,31,33,34)
• InChIKey: SMKZPOXPIKATLC-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 158.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide (CID 46701504) is 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3S(=O)(=O)N3CCCC3C(=O)NCCO)ccc2n1.

What is the InChIKey of 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?

The InChIKey is SMKZPOXPIKATLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O5S/c31-30-33-24-12-11-19(16-23(24)27(34-30)29(39)35-17-20-6-1-2-7-21(20)18-35)22-8-3-4-10-26(22)42(40,41)36-14-5-9-25(36)28(38)32-13-15-37/h1-4,6-8,10-12,16,25,37H,5,9,13-15,17-18H2,(H,32,38)(H2,31,33,34).

What are the key properties of 1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?

1-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 586.67 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]phenyl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46701504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).