1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

C29H37N5O2 — CID 139532326

About 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 139532326) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 139532326
• Molecular Formula: C29H37N5O2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.29
• IUPAC Name: 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CCC(C)C)CC3)c1
• InChI: InChI=1S/C29H37N5O2/c1-22(2)11-14-32-15-12-29(13-16-32)21-33(26-9-7-24(8-10-26)25-18-30-31-19-25)28(35)34(29)20-23-5-4-6-27(17-23)36-3/h4-10,17-19,22H,11-16,20-21H2,1-3H3,(H,30,31)
• InChIKey: GRGKRCOQEVNBEH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 64.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 139532326) is 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CCC(C)C)CC3)c1.

What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is GRGKRCOQEVNBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-22(2)11-14-32-15-12-29(13-16-32)21-33(26-9-7-24(8-10-26)25-18-30-31-19-25)28(35)34(29)20-23-5-4-6-27(17-23)36-3/h4-10,17-19,22H,11-16,20-21H2,1-3H3,(H,30,31).

What are the key properties of 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 487.65 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139532326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).