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

C32H41N7O3 — CID 166793776

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

2-[(2S)-4-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166793776) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166793776
• Molecular Formula: C32H41N7O3
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.33
• IUPAC Name: 2-[(2S)-4-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(N2CC(O)Cc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H41N7O3/c1-3-30(41)38-16-15-37(19-24(38)12-13-33)31-27-11-10-23(39-20-26(40)17-22-7-4-5-9-29(22)39)18-28(27)34-32(35-31)42-21-25-8-6-14-36(25)2/h3-5,7,9,23-26,40H,1,6,8,10-12,14-21H2,2H3/t23?,24-,25?,26?/m0/s1
• InChIKey: IXFJIVPMUZXTGL-VNGSWXTBSA-N
• XLogP: 2.35
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
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-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166793776) is 2-[(2S)-4-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-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-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(N2CC(O)Cc4ccccc42)C3)C[C@@H]1CC#N.

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

The InChIKey is IXFJIVPMUZXTGL-VNGSWXTBSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-3-30(41)38-16-15-37(19-24(38)12-13-33)31-27-11-10-23(39-20-26(40)17-22-7-4-5-9-29(22)39)18-28(27)34-32(35-31)42-21-25-8-6-14-36(25)2/h3-5,7,9,23-26,40H,1,6,8,10-12,14-21H2,2H3/t23?,24-,25?,26?/m0/s1.

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

2-[(2S)-4-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 571.73 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(3-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166793776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).