1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile

C32H39N9O — CID 163270157

About 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile

1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile (PubChem CID 163270157) has the molecular formula C32H39N9O and a molecular weight of 565.73 g/mol. Its IUPAC name is 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile
• PubChem CID: 163270157
• Molecular Formula: C32H39N9O
• Molecular Weight: 565.73 g/mol
• Exact Mass: 565.33
• IUPAC Name: 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CC[C@@H](N2CCCc4cccc(C#N)c42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H39N9O/c1-4-29(42)40-16-15-38(19-25(40)12-13-33)31-27-11-10-24(41-14-6-9-22-7-5-8-23(18-34)30(22)41)17-28(27)35-32(36-31)39-20-26(21-39)37(2)3/h4-5,7-8,24-26H,1,6,9-12,14-17,19-21H2,2-3H3/t24-,25+/m1/s1
• InChIKey: XGXAGCUMZJZGSR-RPBOFIJWSA-N
• XLogP: 2.53
• TPSA: 106.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.73
LogP ≤ 5	2.53
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 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile?

The IUPAC name of 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile (CID 163270157) is 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile.

What is the SMILES notation for 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile?

The canonical SMILES for 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CC[C@@H](N2CCCc4cccc(C#N)c42)C3)C[C@@H]1CC#N.

What is the InChIKey of 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile?

The InChIKey is XGXAGCUMZJZGSR-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H39N9O/c1-4-29(42)40-16-15-38(19-25(40)12-13-33)31-27-11-10-24(41-14-6-9-22-7-5-8-23(18-34)30(22)41)17-28(27)35-32(36-31)39-20-26(21-39)37(2)3/h4-5,7-8,24-26H,1,6,9-12,14-17,19-21H2,2-3H3/t24-,25+/m1/s1.

What are the key properties of 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile?

1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile has a molecular weight of 565.73 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7R)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-8-carbonitrile is sourced from PubChem (CID 163270157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).