8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C39H42N8O3 — CID 142585214

IUPAC8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6ccc(-n7ccnc7)cc6)CC5)cc4)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C39H42N8O3/c1-50-36-24-34(10-11-35(36)31-25-41-42-26-31)47-18-14-39(38(47)49)12-16-45(17-13-39)37(48)30-4-8-32(9-5-30)44-22-20-43(21-23-44)27-29-2-6-33(7-3-29)46-19-15-40-28-46/h2-11,15,19,24-26,28H,12-14,16-18,20-23,27H2,1H3,(H,41,42)
InChIKeyKOEWXEAEQKOXTJ-UHFFFAOYSA-N
MW670.82 g/mol
LogP5.25
Rot. Bonds8

About 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142585214) has the molecular formula C39H42N8O3 and a molecular weight of 670.82 g/mol. Its IUPAC name is 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID142585214
Molecular FormulaC39H42N8O3
Molecular Weight670.82 g/mol
Exact Mass670.34
IUPAC Name8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6ccc(-n7ccnc7)cc6)CC5)cc4)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C39H42N8O3/c1-50-36-24-34(10-11-35(36)31-25-41-42-26-31)47-18-14-39(38(47)49)12-16-45(17-13-39)37(48)30-4-8-32(9-5-30)44-22-20-43(21-23-44)27-29-2-6-33(7-3-29)46-19-15-40-28-46/h2-11,15,19,24-26,28H,12-14,16-18,20-23,27H2,1H3,(H,41,42)
InChIKeyKOEWXEAEQKOXTJ-UHFFFAOYSA-N
XLogP5.25
TPSA102.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 142585214) is 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6ccc(-n7ccnc7)cc6)CC5)cc4)CC3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is KOEWXEAEQKOXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N8O3/c1-50-36-24-34(10-11-35(36)31-25-41-42-26-31)47-18-14-39(38(47)49)12-16-45(17-13-39)37(48)30-4-8-32(9-5-30)44-22-20-43(21-23-44)27-29-2-6-33(7-3-29)46-19-15-40-28-46/h2-11,15,19,24-26,28H,12-14,16-18,20-23,27H2,1H3,(H,41,42).
What are the key properties of 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 670.82 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142585214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).