2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H41N7O3 — CID 163270108

About 2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270108) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270108
• Molecular Formula: C32H41N7O3
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.33
• IUPAC Name: 2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCCC3)nc3c2CCC(N2CCc4c(OC)cccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H41N7O3/c1-3-30(40)39-18-17-37(22-24(39)11-13-33)31-25-10-9-23(38-16-12-26-28(38)7-6-8-29(26)41-2)21-27(25)34-32(35-31)42-20-19-36-14-4-5-15-36/h3,6-8,23-24H,1,4-5,9-12,14-22H2,2H3/t23?,24-/m0/s1
• InChIKey: XMNOSEUHFKUPMY-CGAIIQECSA-N
• XLogP: 3.00
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	3.00
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-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270108) is 2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-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-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN3CCCC3)nc3c2CCC(N2CCc4c(OC)cccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is XMNOSEUHFKUPMY-CGAIIQECSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-3-30(40)39-18-17-37(22-24(39)11-13-33)31-25-10-9-23(38-16-12-26-28(38)7-6-8-29(26)41-2)21-27(25)34-32(35-31)42-20-19-36-14-4-5-15-36/h3,6-8,23-24H,1,4-5,9-12,14-22H2,2H3/t23?,24-/m0/s1.

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

2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-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 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(4-methoxy-2,3-dihydroindol-1-yl)-2-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).