2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one

C36H41ClN6O3 — CID 167231588

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231588) has the molecular formula C36H41ClN6O3 and a molecular weight of 641.22 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 167231588
• Molecular Formula: C36H41ClN6O3
• Molecular Weight: 641.22 g/mol
• Exact Mass: 640.29
• IUPAC Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6cccc(Cl)c6)CC5)cc4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C36H41ClN6O3/c1-46-33-22-31(9-10-32(33)28(23-38)24-39)43-16-13-36(35(43)45)11-14-42(15-12-36)34(44)27-5-7-30(8-6-27)41-19-17-40(18-20-41)25-26-3-2-4-29(37)21-26/h2-10,21-24,38H,11-20,25,39H2,1H3/b28-24+,38-23+
• InChIKey: KMKNYJHCZWNPSC-IEYAUJCKSA-N
• XLogP: 5.28
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.22
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one (CID 167231588) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6cccc(Cl)c6)CC5)cc4)CC3)C2=O)cc1OC.

What is the InChIKey of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is KMKNYJHCZWNPSC-IEYAUJCKSA-N. The full InChI is InChI=1S/C36H41ClN6O3/c1-46-33-22-31(9-10-32(33)28(23-38)24-39)43-16-13-36(35(43)45)11-14-42(15-12-36)34(44)27-5-7-30(8-6-27)41-19-17-40(18-20-41)25-26-3-2-4-29(37)21-26/h2-10,21-24,38H,11-20,25,39H2,1H3/b28-24+,38-23+.

What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 641.22 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).