2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile

C37H51N9O — CID 163270708

About 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 163270708) has the molecular formula C37H51N9O and a molecular weight of 637.88 g/mol. Its IUPAC name is 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 163270708
• Molecular Formula: C37H51N9O
• Molecular Weight: 637.88 g/mol
• Exact Mass: 637.42
• IUPAC Name: 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN(C)[C@@H]1CCN(c2nc3c(c(N4CCN(C(=O)/C=C/CN5CCCC5)[C@@H](CC#N)C4)n2)CC[C@H](N2CCCc4ccccc42)C3)C1
• InChI: InChI=1S/C37H51N9O/c1-41(2)30-16-22-44(26-30)37-39-33-25-29(45-21-7-10-28-9-3-4-11-34(28)45)13-14-32(33)36(40-37)43-23-24-46(31(27-43)15-17-38)35(47)12-8-20-42-18-5-6-19-42/h3-4,8-9,11-12,29-31H,5-7,10,13-16,18-27H2,1-2H3/b12-8+/t29-,30+,31-/m0/s1
• InChIKey: SNJLHEDNICWSFP-FMFHSCHXSA-N
• XLogP: 3.51
• TPSA: 86.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.88
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile (CID 163270708) is 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile is CN(C)[C@@H]1CCN(c2nc3c(c(N4CCN(C(=O)/C=C/CN5CCCC5)[C@@H](CC#N)C4)n2)CC[C@H](N2CCCc4ccccc42)C3)C1.

What is the InChIKey of 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is SNJLHEDNICWSFP-FMFHSCHXSA-N. The full InChI is InChI=1S/C37H51N9O/c1-41(2)30-16-22-44(26-30)37-39-33-25-29(45-21-7-10-28-9-3-4-11-34(28)45)13-14-32(33)36(40-37)43-23-24-46(31(27-43)15-17-38)35(47)12-8-20-42-18-5-6-19-42/h3-4,8-9,11-12,29-31H,5-7,10,13-16,18-27H2,1-2H3/b12-8+/t29-,30+,31-/m0/s1.

What are the key properties of 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 637.88 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).