N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide

C30H34N4O3 — CID 45190452

About N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide

N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45190452) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 45190452
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: O=C(NCC1(c2ccccc2)CCOCC1)C1CC12CCN(C(=O)c1cc(-c3ccccc3)n[nH]1)CC2
• InChI: InChI=1S/C30H34N4O3/c35-27(31-21-30(13-17-37-18-14-30)23-9-5-2-6-10-23)24-20-29(24)11-15-34(16-12-29)28(36)26-19-25(32-33-26)22-7-3-1-4-8-22/h1-10,19,24H,11-18,20-21H2,(H,31,35)(H,32,33)
• InChIKey: SWKMNMGSEOBJHO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 45190452) is N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCC1(c2ccccc2)CCOCC1)C1CC12CCN(C(=O)c1cc(-c3ccccc3)n[nH]1)CC2.

What is the InChIKey of N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is SWKMNMGSEOBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c35-27(31-21-30(13-17-37-18-14-30)23-9-5-2-6-10-23)24-20-29(24)11-15-34(16-12-29)28(36)26-19-25(32-33-26)22-7-3-1-4-8-22/h1-10,19,24H,11-18,20-21H2,(H,31,35)(H,32,33).

What are the key properties of N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?

N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-phenyloxan-4-yl)methyl]-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45190452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).