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

C28H45N5O2 — CID 93146113

IUPAC(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC[C@H](C)[C@H]1NC2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C28H45N5O2/c1-6-21(2)24-25(34)33(23-12-16-31(17-13-23)20-22-10-8-7-9-11-22)28(29-24)14-18-32(19-15-28)26(35)30-27(3,4)5/h7-11,21,23-24,29H,6,12-20H2,1-5H3,(H,30,35)/t21-,24+/m0/s1
InChIKeyQNANRKDUCORGHA-XUZZJYLKSA-N
MW483.70 g/mol
LogP3.80
Rot. Bonds5

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

(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 93146113) has the molecular formula C28H45N5O2 and a molecular weight of 483.70 g/mol. Its IUPAC name is (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID93146113
Molecular FormulaC28H45N5O2
Molecular Weight483.70 g/mol
Exact Mass483.36
IUPAC Name(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC[C@H](C)[C@H]1NC2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C28H45N5O2/c1-6-21(2)24-25(34)33(23-12-16-31(17-13-23)20-22-10-8-7-9-11-22)28(29-24)14-18-32(19-15-28)26(35)30-27(3,4)5/h7-11,21,23-24,29H,6,12-20H2,1-5H3,(H,30,35)/t21-,24+/m0/s1
InChIKeyQNANRKDUCORGHA-XUZZJYLKSA-N
XLogP3.80
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (CID 93146113) is (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is CC[C@H](C)[C@H]1NC2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is QNANRKDUCORGHA-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H45N5O2/c1-6-21(2)24-25(34)33(23-12-16-31(17-13-23)20-22-10-8-7-9-11-22)28(29-24)14-18-32(19-15-28)26(35)30-27(3,4)5/h7-11,21,23-24,29H,6,12-20H2,1-5H3,(H,30,35)/t21-,24+/m0/s1.
What are the key properties of (2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 483.70 g/mol, XLogP of 3.80, 5 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-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 93146113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).