1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone

C27H29ClN4O2 — CID 158479032

About 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone

1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 158479032) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
• PubChem CID: 158479032
• Molecular Formula: C27H29ClN4O2
• Molecular Weight: 477.01 g/mol
• Exact Mass: 476.20
• IUPAC Name: 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(-c5ccccc5)c4Cl)C3)CC2)n1
• InChI: InChI=1S/C27H29ClN4O2/c1-20(33)24-10-14-32(29-24)26(34)31-16-12-27(13-17-31)11-15-30(19-27)18-22-8-5-9-23(25(22)28)21-6-3-2-4-7-21/h2-10,14H,11-13,15-19H2,1H3
• InChIKey: OBGPLCIDHKXWKD-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.01
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?

The IUPAC name of 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone (CID 158479032) is 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?

The canonical SMILES for 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(-c5ccccc5)c4Cl)C3)CC2)n1.

What is the InChIKey of 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?

The InChIKey is OBGPLCIDHKXWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-20(33)24-10-14-32(29-24)26(34)31-16-12-27(13-17-31)11-15-30(19-27)18-22-8-5-9-23(25(22)28)21-6-3-2-4-7-21/h2-10,14H,11-13,15-19H2,1H3.

What are the key properties of 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?

1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 477.01 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 158479032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).