2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H34ClN7O2 — CID 167140641

About 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167140641) has the molecular formula C34H34ClN7O2 and a molecular weight of 608.15 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167140641
• Molecular Formula: C34H34ClN7O2
• Molecular Weight: 608.15 g/mol
• Exact Mass: 607.25
• IUPAC Name: 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3cc(-c4cncc5cccc(Cl)c45)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C34H34ClN7O2/c1-2-30(43)42-17-16-40(21-25(42)10-13-36)32-26-9-8-23(27-20-37-19-24-6-3-7-28(35)31(24)27)18-29(26)38-33(39-32)44-22-34-11-4-14-41(34)15-5-12-34/h2-3,6-9,18-20,25H,1,4-5,10-12,14-17,21-22H2/t25-/m0/s1
• InChIKey: HTDRXDPAEPXWNZ-VWLOTQADSA-N
• XLogP: 5.62
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.15
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167140641) is 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3cc(-c4cncc5cccc(Cl)c45)ccc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is HTDRXDPAEPXWNZ-VWLOTQADSA-N. The full InChI is InChI=1S/C34H34ClN7O2/c1-2-30(43)42-17-16-40(21-25(42)10-13-36)32-26-9-8-23(27-20-37-19-24-6-3-7-28(35)31(24)27)18-29(26)38-33(39-32)44-22-34-11-4-14-41(34)15-5-12-34/h2-3,6-9,18-20,25H,1,4-5,10-12,14-17,21-22H2/t25-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 608.15 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167140641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).