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

C60H59N11O6 — CID 158671832

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

1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 158671832) has the molecular formula C60H59N11O6 and a molecular weight of 1030.20 g/mol. Its IUPAC name is 1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 158671832
• Molecular Formula: C60H59N11O6
• Molecular Weight: 1030.20 g/mol
• Exact Mass: 1029.46
• IUPAC Name: 1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3CN3CCCC3C(=O)NCCO)ccc2n1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3CN3CCCC3C(=O)O)ccc2n1
• InChI: InChI=1S/C31H32N6O3.C29H27N5O3/c32-31-34-26-12-11-20(16-25(26)28(35-31)30(40)37-17-21-6-1-2-7-22(21)18-37)24-9-4-3-8-23(24)19-36-14-5-10-27(36)29(39)33-13-15-38;30-29-31-24-12-11-18(22-9-4-3-8-21(22)17-33-13-5-10-25(33)28(36)37)14-23(24)26(32-29)27(35)34-15-19-6-1-2-7-20(19)16-34/h1-4,6-9,11-12,16,27,38H,5,10,13-15,17-19H2,(H,33,39)(H2,32,34,35);1-4,6-9,11-12,14,25H,5,10,13,15-17H2,(H,36,37)(H2,30,31,32)
• InChIKey: IEAUCRBVZYNCSX-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 237.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.20
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 158671832) is 1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3CN3CCCC3C(=O)NCCO)ccc2n1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3CN3CCCC3C(=O)O)ccc2n1.

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

The InChIKey is IEAUCRBVZYNCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3.C29H27N5O3/c32-31-34-26-12-11-20(16-25(26)28(35-31)30(40)37-17-21-6-1-2-7-22(21)18-37)24-9-4-3-8-23(24)19-36-14-5-10-27(36)29(39)33-13-15-38;30-29-31-24-12-11-18(22-9-4-3-8-21(22)17-33-13-5-10-25(33)28(36)37)14-23(24)26(32-29)27(35)34-15-19-6-1-2-7-20(19)16-34/h1-4,6-9,11-12,16,27,38H,5,10,13-15,17-19H2,(H,33,39)(H2,32,34,35);1-4,6-9,11-12,14,25H,5,10,13,15-17H2,(H,36,37)(H2,30,31,32).

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

1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1030.20 g/mol, XLogP of 7.19, 12 rotatable bonds, 5 hydrogen bond donors, and 13 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]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;1-[[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158671832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).