(3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide

C27H38ClN3O5 — CID 67113773

IUPAC(3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide
SMILESCC(NC(=O)[C@@H]1CCC2(CCOC(=O)N2)C1)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C27H38ClN3O5/c1-17(18(2)29-22(32)19-9-10-26(15-19)12-14-36-24(34)30-26)23(33)31-13-11-27(35,25(3,4)16-31)20-5-7-21(28)8-6-20/h5-8,17-19,35H,9-16H2,1-4H3,(H,29,32)(H,30,34)/t17-,18?,19-,26?,27+/m1/s1
InChIKeyDXCZPPYPNHXGBQ-CTJZKTIISA-N
MW520.07 g/mol
LogP3.60
Rot. Bonds5

About (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide

(3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide (PubChem CID 67113773) has the molecular formula C27H38ClN3O5 and a molecular weight of 520.07 g/mol. Its IUPAC name is (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide
PubChem CID67113773
Molecular FormulaC27H38ClN3O5
Molecular Weight520.07 g/mol
Exact Mass519.25
IUPAC Name(3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide
SMILESCC(NC(=O)[C@@H]1CCC2(CCOC(=O)N2)C1)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C27H38ClN3O5/c1-17(18(2)29-22(32)19-9-10-26(15-19)12-14-36-24(34)30-26)23(33)31-13-11-27(35,25(3,4)16-31)20-5-7-21(28)8-6-20/h5-8,17-19,35H,9-16H2,1-4H3,(H,29,32)(H,30,34)/t17-,18?,19-,26?,27+/m1/s1
InChIKeyDXCZPPYPNHXGBQ-CTJZKTIISA-N
XLogP3.60
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.07
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide (CID 67113773) is (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide is CC(NC(=O)[C@@H]1CCC2(CCOC(=O)N2)C1)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is DXCZPPYPNHXGBQ-CTJZKTIISA-N. The full InChI is InChI=1S/C27H38ClN3O5/c1-17(18(2)29-22(32)19-9-10-26(15-19)12-14-36-24(34)30-26)23(33)31-13-11-27(35,25(3,4)16-31)20-5-7-21(28)8-6-20/h5-8,17-19,35H,9-16H2,1-4H3,(H,29,32)(H,30,34)/t17-,18?,19-,26?,27+/m1/s1.
What are the key properties of (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide?
(3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 520.07 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]-7-oxo-8-oxa-6-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 67113773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).