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

C32H41N7O3 — CID 156898397

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

2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156898397) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156898397
• Molecular Formula: C32H41N7O3
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.33
• IUPAC Name: 2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(C)C[C@H]3OC)nc3c2CC[C@@H](N2CCCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H41N7O3/c1-4-30(40)39-17-16-37(19-24(39)13-14-33)31-25-12-11-23(38-15-7-9-22-8-5-6-10-27(22)38)18-26(25)34-32(35-31)42-29-21-36(2)20-28(29)41-3/h4-6,8,10,23-24,28-29H,1,7,9,11-13,15-21H2,2-3H3/t23-,24+,28-,29-/m1/s1
• InChIKey: CQBDULQTOBSNAR-DZRFEFHFSA-N
• XLogP: 2.61
• TPSA: 98.06 Ų
• 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	2.61
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-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156898397) is 2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(C)C[C@H]3OC)nc3c2CC[C@@H](N2CCCc4ccccc42)C3)C[C@@H]1CC#N.

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

The InChIKey is CQBDULQTOBSNAR-DZRFEFHFSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-4-30(40)39-17-16-37(19-24(39)13-14-33)31-25-12-11-23(38-15-7-9-22-8-5-6-10-27(22)38)18-26(25)34-32(35-31)42-29-21-36(2)20-28(29)41-3/h4-6,8,10,23-24,28-29H,1,7,9,11-13,15-21H2,2-3H3/t23-,24+,28-,29-/m1/s1.

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

2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-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 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156898397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).