2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H41N7O3 — CID 163270598

About 2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270598) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270598
• Molecular Formula: C32H41N7O3
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.33
• IUPAC Name: 2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c2CCC(N2CCc4ccccc4C2)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H41N7O3/c1-2-30(40)39-14-13-38(23-27(39)9-11-33)31-28-8-7-26(37-12-10-24-5-3-4-6-25(24)22-37)21-29(28)34-32(35-31)42-20-17-36-15-18-41-19-16-36/h2-6,26-27H,1,7-10,12-23H2/t26?,27-/m0/s1
• InChIKey: GUDVEXVOTVMQRW-GEVKEYJPSA-N
• XLogP: 2.22
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	2.22
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270598) is 2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c2CCC(N2CCc4ccccc4C2)C3)C[C@@H]1CC#N.

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

The InChIKey is GUDVEXVOTVMQRW-GEVKEYJPSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-2-30(40)39-14-13-38(23-27(39)9-11-33)31-28-8-7-26(37-12-10-24-5-3-4-6-25(24)22-37)21-29(28)34-32(35-31)42-20-17-36-15-18-41-19-16-36/h2-6,26-27H,1,7-10,12-23H2/t26?,27-/m0/s1.

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

2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-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 2.22, 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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).