2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H38N8O — CID 163270531

About 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270531) has the molecular formula C30H38N8O and a molecular weight of 526.69 g/mol. Its IUPAC name is 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270531
• Molecular Formula: C30H38N8O
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.32
• IUPAC Name: 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(N3CCC(N)C3)nc3c2CC[C@@H](N2CCCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H38N8O/c1-2-28(39)38-17-16-35(20-24(38)11-13-31)29-25-10-9-23(37-14-5-7-21-6-3-4-8-27(21)37)18-26(25)33-30(34-29)36-15-12-22(32)19-36/h2-4,6,8,22-24H,1,5,7,9-12,14-20,32H2/t22?,23-,24+/m1/s1
• InChIKey: GKNVHDIYWTUPOT-XQFMJXHWSA-N
• XLogP: 2.44
• TPSA: 105.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270531) is 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(N3CCC(N)C3)nc3c2CC[C@@H](N2CCCc4ccccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is GKNVHDIYWTUPOT-XQFMJXHWSA-N. The full InChI is InChI=1S/C30H38N8O/c1-2-28(39)38-17-16-35(20-24(38)11-13-31)29-25-10-9-23(37-14-5-7-21-6-3-4-8-27(21)37)18-26(25)33-30(34-29)36-15-12-22(32)19-36/h2-4,6,8,22-24H,1,5,7,9-12,14-20,32H2/t22?,23-,24+/m1/s1.

What are the key properties of 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 526.69 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).