2-[(2S)-1-but-2-ynoyl-4-[7-(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

C33H41N7O2 — CID 156898320

About 2-[(2S)-1-but-2-ynoyl-4-[7-(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-but-2-ynoyl-4-[7-(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 156898320) has the molecular formula C33H41N7O2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 2-[(2S)-1-but-2-ynoyl-4-[7-(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-but-2-ynoyl-4-[7-(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: 156898320
• Molecular Formula: C33H41N7O2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.33
• IUPAC Name: 2-[(2S)-1-but-2-ynoyl-4-[7-(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: CC#CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC(N2CCCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H41N7O2/c1-3-8-31(41)40-20-19-38(22-26(40)15-16-34)32-28-14-13-25(39-18-6-10-24-9-4-5-12-30(24)39)21-29(28)35-33(36-32)42-23-27-11-7-17-37(27)2/h4-5,9,12,25-27H,6-7,10-11,13-15,17-23H2,1-2H3/t25?,26-,27-/m0/s1
• InChIKey: IHHNXXKTMPWJDZ-DCYPJBMNSA-N
• XLogP: 3.21
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-but-2-ynoyl-4-[7-(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-but-2-ynoyl-4-[7-(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 156898320) is 2-[(2S)-1-but-2-ynoyl-4-[7-(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-but-2-ynoyl-4-[7-(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-but-2-ynoyl-4-[7-(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 CC#CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC(N2CCCc4ccccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-but-2-ynoyl-4-[7-(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 IHHNXXKTMPWJDZ-DCYPJBMNSA-N. The full InChI is InChI=1S/C33H41N7O2/c1-3-8-31(41)40-20-19-38(22-26(40)15-16-34)32-28-14-13-25(39-18-6-10-24-9-4-5-12-30(24)39)21-29(28)35-33(36-32)42-23-27-11-7-17-37(27)2/h4-5,9,12,25-27H,6-7,10-11,13-15,17-23H2,1-2H3/t25?,26-,27-/m0/s1.

What are the key properties of 2-[(2S)-1-but-2-ynoyl-4-[7-(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-but-2-ynoyl-4-[7-(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 567.74 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-but-2-ynoyl-4-[7-(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 156898320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).