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

C33H45N7O3 — CID 166806909

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

2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 166806909) has the molecular formula C33H45N7O3 and a molecular weight of 587.77 g/mol. Its IUPAC name is 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 166806909
• Molecular Formula: C33H45N7O3
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.36
• IUPAC Name: 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC(N2CCCc4cc(OC)ccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H45N7O3/c1-4-31(41)40-18-17-38(21-25(40)13-14-34)32-28-11-9-24(39-16-5-7-23-19-27(42-3)10-12-30(23)39)20-29(28)35-33(36-32)43-22-26-8-6-15-37(26)2/h4,10,12,19,24-26,31,41H,1,5-9,11,13,15-18,20-22H2,2-3H3/t24?,25-,26-,31?/m0/s1
• InChIKey: WORFHKFYCUTLRG-JIZDWANESA-N
• XLogP: 3.18
• TPSA: 101.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 166806909) is 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC(N2CCCc4cc(OC)ccc42)C3)C[C@@H]1CC#N.

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

The InChIKey is WORFHKFYCUTLRG-JIZDWANESA-N. The full InChI is InChI=1S/C33H45N7O3/c1-4-31(41)40-18-17-38(21-25(40)13-14-34)32-28-11-9-24(39-16-5-7-23-19-27(42-3)10-12-30(23)39)20-29(28)35-33(36-32)43-22-26-8-6-15-37(26)2/h4,10,12,19,24-26,31,41H,1,5-9,11,13,15-18,20-22H2,2-3H3/t24?,25-,26-,31?/m0/s1.

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

2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 587.77 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[7-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166806909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).