(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one

C31H42N4O2 — CID 93146100

About (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one

(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93146100) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

• Compound Name: (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
• PubChem CID: 93146100
• Molecular Formula: C31H42N4O2
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.33
• IUPAC Name: (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
• SMILES: CC[C@@H](C)[C@H]1NC2(CCN(C(=O)c3ccc(C)cc3)CC2)N(C2CCN(Cc3ccccc3)CC2)C1=O
• InChI: InChI=1S/C31H42N4O2/c1-4-24(3)28-30(37)35(27-14-18-33(19-15-27)22-25-8-6-5-7-9-25)31(32-28)16-20-34(21-17-31)29(36)26-12-10-23(2)11-13-26/h5-13,24,27-28,32H,4,14-22H2,1-3H3/t24-,28-/m1/s1
• InChIKey: ZJMJEQDCGWKFEZ-UFHPHHKVSA-N
• XLogP: 4.44
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?

The IUPAC name of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 93146100) is (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one.

What is the SMILES notation for (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?

The canonical SMILES for (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@@H](C)[C@H]1NC2(CCN(C(=O)c3ccc(C)cc3)CC2)N(C2CCN(Cc3ccccc3)CC2)C1=O.

What is the InChIKey of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?

The InChIKey is ZJMJEQDCGWKFEZ-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-4-24(3)28-30(37)35(27-14-18-33(19-15-27)22-25-8-6-5-7-9-25)31(32-28)16-20-34(21-17-31)29(36)26-12-10-23(2)11-13-26/h5-13,24,27-28,32H,4,14-22H2,1-3H3/t24-,28-/m1/s1.

What are the key properties of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?

(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 502.70 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93146100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).