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

C33H43N7O3 — CID 163270338

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

2-[(2S)-4-[7-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270338) has the molecular formula C33H43N7O3 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-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-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270338
• Molecular Formula: C33H43N7O3
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.34
• IUPAC Name: 2-[(2S)-4-[7-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c2CCC(N2CCCc4ccc(OC)cc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H43N7O3/c1-4-31(41)40-18-17-38(21-25(40)13-14-34)32-28-12-10-24(39-16-5-7-23-9-11-27(42-3)20-30(23)39)19-29(28)35-33(36-32)43-22-26-8-6-15-37(26)2/h4,9,11,20,24-26H,1,5-8,10,12-13,15-19,21-22H2,2-3H3/t24?,25-,26-/m0/s1
• InChIKey: NVSHVGNCMJZDLA-WIXBZOCESA-N
• XLogP: 3.39
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	3.39
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-[7-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-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-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270338) is 2-[(2S)-4-[7-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-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-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-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-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c2CCC(N2CCCc4ccc(OC)cc42)C3)C[C@@H]1CC#N.

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

The InChIKey is NVSHVGNCMJZDLA-WIXBZOCESA-N. The full InChI is InChI=1S/C33H43N7O3/c1-4-31(41)40-18-17-38(21-25(40)13-14-34)32-28-12-10-24(39-16-5-7-23-9-11-27(42-3)20-30(23)39)19-29(28)35-33(36-32)43-22-26-8-6-15-37(26)2/h4,9,11,20,24-26H,1,5-8,10,12-13,15-19,21-22H2,2-3H3/t24?,25-,26-/m0/s1.

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

2-[(2S)-4-[7-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 585.75 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).