(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

C31H43N5O2 — CID 93146116

IUPAC(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC[C@@H](C)[C@H]1NC2(CCN(C(=O)Nc3ccc(C)cc3)CC2)N(C2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C31H43N5O2/c1-4-24(3)28-29(37)36(27-14-18-34(19-15-27)22-25-8-6-5-7-9-25)31(33-28)16-20-35(21-17-31)30(38)32-26-12-10-23(2)11-13-26/h5-13,24,27-28,33H,4,14-22H2,1-3H3,(H,32,38)/t24-,28-/m1/s1
InChIKeyJNDRGNJVHSEGIL-UFHPHHKVSA-N
MW517.72 g/mol
LogP4.83
Rot. Bonds6

About (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 93146116) has the molecular formula C31H43N5O2 and a molecular weight of 517.72 g/mol. Its IUPAC name is (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID93146116
Molecular FormulaC31H43N5O2
Molecular Weight517.72 g/mol
Exact Mass517.34
IUPAC Name(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC[C@@H](C)[C@H]1NC2(CCN(C(=O)Nc3ccc(C)cc3)CC2)N(C2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C31H43N5O2/c1-4-24(3)28-29(37)36(27-14-18-34(19-15-27)22-25-8-6-5-7-9-25)31(33-28)16-20-35(21-17-31)30(38)32-26-12-10-23(2)11-13-26/h5-13,24,27-28,33H,4,14-22H2,1-3H3,(H,32,38)/t24-,28-/m1/s1
InChIKeyJNDRGNJVHSEGIL-UFHPHHKVSA-N
XLogP4.83
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (CID 93146116) is (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is CC[C@@H](C)[C@H]1NC2(CCN(C(=O)Nc3ccc(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]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is JNDRGNJVHSEGIL-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H43N5O2/c1-4-24(3)28-29(37)36(27-14-18-34(19-15-27)22-25-8-6-5-7-9-25)31(33-28)16-20-35(21-17-31)30(38)32-26-12-10-23(2)11-13-26/h5-13,24,27-28,33H,4,14-22H2,1-3H3,(H,32,38)/t24-,28-/m1/s1.
What are the key properties of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 517.72 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 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]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 93146116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).