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

C27H38ClN3O4 — CID 77492263

IUPACN-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide
SMILESCC(C)C(NC(=O)C1CCC2(CCNC(=O)O2)C1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C27H38ClN3O4/c1-17(2)22(30-23(32)19-9-11-27(15-19)12-13-29-25(34)35-27)24(33)31-14-10-21(26(3,4)16-31)18-5-7-20(28)8-6-18/h5-8,17,19,21-22H,9-16H2,1-4H3,(H,29,34)(H,30,32)
InChIKeyMDTUSYLGTNPBQW-UHFFFAOYSA-N
MW504.07 g/mol
LogP4.49
Rot. Bonds5

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

N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide (PubChem CID 77492263) has the molecular formula C27H38ClN3O4 and a molecular weight of 504.07 g/mol. Its IUPAC name is N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide
PubChem CID77492263
Molecular FormulaC27H38ClN3O4
Molecular Weight504.07 g/mol
Exact Mass503.26
IUPAC NameN-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide
SMILESCC(C)C(NC(=O)C1CCC2(CCNC(=O)O2)C1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C27H38ClN3O4/c1-17(2)22(30-23(32)19-9-11-27(15-19)12-13-29-25(34)35-27)24(33)31-14-10-21(26(3,4)16-31)18-5-7-20(28)8-6-18/h5-8,17,19,21-22H,9-16H2,1-4H3,(H,29,34)(H,30,32)
InChIKeyMDTUSYLGTNPBQW-UHFFFAOYSA-N
XLogP4.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.07
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide (CID 77492263) is N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide is CC(C)C(NC(=O)C1CCC2(CCNC(=O)O2)C1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is MDTUSYLGTNPBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O4/c1-17(2)22(30-23(32)19-9-11-27(15-19)12-13-29-25(34)35-27)24(33)31-14-10-21(26(3,4)16-31)18-5-7-20(28)8-6-18/h5-8,17,19,21-22H,9-16H2,1-4H3,(H,29,34)(H,30,32).
What are the key properties of N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide?
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 504.07 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 77492263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).