8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C36H34N4O4 — CID 175881452

About 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 175881452) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 175881452
• Molecular Formula: C36H34N4O4
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.26
• IUPAC Name: 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: COc1ccc2cc(C(=O)c3ccccc3N3CCC4(CC3)CCN(c3ccc(-c5cn[nH]c5)c(OC)c3)C4=O)ccc2c1
• InChI: InChI=1S/C36H34N4O4/c1-43-29-11-9-24-19-26(8-7-25(24)20-29)34(41)31-5-3-4-6-32(31)39-16-13-36(14-17-39)15-18-40(35(36)42)28-10-12-30(33(21-28)44-2)27-22-37-38-23-27/h3-12,19-23H,13-18H2,1-2H3,(H,37,38)
• InChIKey: RMKVPKBCDAGCPW-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 175881452) is 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccc2cc(C(=O)c3ccccc3N3CCC4(CC3)CCN(c3ccc(-c5cn[nH]c5)c(OC)c3)C4=O)ccc2c1.

What is the InChIKey of 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is RMKVPKBCDAGCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4/c1-43-29-11-9-24-19-26(8-7-25(24)20-29)34(41)31-5-3-4-6-32(31)39-16-13-36(14-17-39)15-18-40(35(36)42)28-10-12-30(33(21-28)44-2)27-22-37-38-23-27/h3-12,19-23H,13-18H2,1-2H3,(H,37,38).

What are the key properties of 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?

8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 586.69 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 175881452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).