(3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C27H39N5O3 — CID 71164390

About (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 71164390) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

• Compound Name: (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 71164390
• Molecular Formula: C27H39N5O3
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.31
• IUPAC Name: (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: CCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C)cc3)c1C)CC2
• InChI: InChI=1S/C27H39N5O3/c1-7-31-25(34)23(24(33)17(2)3)28-26(35)27(31)12-14-30(15-13-27)16-22-19(5)29-32(20(22)6)21-10-8-18(4)9-11-21/h8-11,17,23-24,33H,7,12-16H2,1-6H3,(H,28,35)/t23-,24-/m1/s1
• InChIKey: NMBWGMUQAVLZTD-DNQXCXABSA-N
• XLogP: 2.50
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The IUPAC name of (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 71164390) is (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

What is the SMILES notation for (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The canonical SMILES for (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C)cc3)c1C)CC2.

What is the InChIKey of (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The InChIKey is NMBWGMUQAVLZTD-DNQXCXABSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-7-31-25(34)23(24(33)17(2)3)28-26(35)27(31)12-14-30(15-13-27)16-22-19(5)29-32(20(22)6)21-10-8-18(4)9-11-21/h8-11,17,23-24,33H,7,12-16H2,1-6H3,(H,28,35)/t23-,24-/m1/s1.

What are the key properties of (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

(3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 481.64 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 71164390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).