1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

C30H35N5O4 — CID 139547190

About 1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 139547190) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 139547190
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: 1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-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(C(=O)C2(C)COC2)CC3)c1C
• InChI: InChI=1S/C30H35N5O4/c1-21-23(5-4-6-26(21)38-3)17-35-28(37)34(25-9-7-22(8-10-25)24-15-31-32-16-24)18-30(35)11-13-33(14-12-30)27(36)29(2)19-39-20-29/h4-10,15-16H,11-14,17-20H2,1-3H3,(H,31,32)
• InChIKey: YHKHZLGWBUGQHR-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 139547190) is 1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

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

The canonical SMILES for 1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-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(C(=O)C2(C)COC2)CC3)c1C.

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

The InChIKey is YHKHZLGWBUGQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-21-23(5-4-6-26(21)38-3)17-35-28(37)34(25-9-7-22(8-10-25)24-15-31-32-16-24)18-30(35)11-13-33(14-12-30)27(36)29(2)19-39-20-29/h4-10,15-16H,11-14,17-20H2,1-3H3,(H,31,32).

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

1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 529.64 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139547190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).