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

C30H37N7O2 — CID 163270445

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

2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270445) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270445
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(C)=O)nc3c2CCC(N2CCCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H37N7O2/c1-3-28(39)37-18-17-35(20-24(37)12-14-31)29-25-11-10-23(36-16-6-8-22-7-4-5-9-27(22)36)19-26(25)33-30(34-29)32-15-13-21(2)38/h3-5,7,9,23-24H,1,6,8,10-13,15-20H2,2H3,(H,32,33,34)/t23?,24-/m0/s1
• InChIKey: WCURBTWEFYWWFE-CGAIIQECSA-N
• XLogP: 3.29
• TPSA: 105.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.29
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-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270445) is 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(NCCC(C)=O)nc3c2CCC(N2CCCc4ccccc42)C3)C[C@@H]1CC#N.

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

The InChIKey is WCURBTWEFYWWFE-CGAIIQECSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-3-28(39)37-18-17-35(20-24(37)12-14-31)29-25-11-10-23(36-16-6-8-22-7-4-5-9-27(22)36)19-26(25)33-30(34-29)32-15-13-21(2)38/h3-5,7,9,23-24H,1,6,8,10-13,15-20H2,2H3,(H,32,33,34)/t23?,24-/m0/s1.

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

2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 527.67 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).