N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide

C23H34N2O4 — CID 169417272

IUPACN-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
SMILESC[C@]1(NC(=O)C2CCOCC2)CCOC2(CCN(Cc3ccccc3)CC2)[C@@H]1O
InChIInChI=1S/C23H34N2O4/c1-22(24-20(26)19-7-14-28-15-8-19)11-16-29-23(21(22)27)9-12-25(13-10-23)17-18-5-3-2-4-6-18/h2-6,19,21,27H,7-17H2,1H3,(H,24,26)/t21-,22+/m1/s1
InChIKeyVQUQLXJJNBXDEW-YADHBBJMSA-N
MW402.54 g/mol
LogP2.10
Rot. Bonds4

About N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide

N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide (PubChem CID 169417272) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
PubChem CID169417272
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC NameN-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
SMILESC[C@]1(NC(=O)C2CCOCC2)CCOC2(CCN(Cc3ccccc3)CC2)[C@@H]1O
InChIInChI=1S/C23H34N2O4/c1-22(24-20(26)19-7-14-28-15-8-19)11-16-29-23(21(22)27)9-12-25(13-10-23)17-18-5-3-2-4-6-18/h2-6,19,21,27H,7-17H2,1H3,(H,24,26)/t21-,22+/m1/s1
InChIKeyVQUQLXJJNBXDEW-YADHBBJMSA-N
XLogP2.10
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344145
N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166618840
N-[(4R,5S)-9-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344254
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-prop-2-enoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 137343814
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide
CID 135108064
N-[(4S,5R)-5-hydroxy-4-methyl-9-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenylacetamide
CID 166616434
2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 169412491
formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-morpholin-4-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
CID 154919234
N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166622521
N-[(4S,5R)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]furan-2-carboxamide
CID 169411102
N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 169414275

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide?
The IUPAC name of N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide (CID 169417272) is N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide is C[C@]1(NC(=O)C2CCOCC2)CCOC2(CCN(Cc3ccccc3)CC2)[C@@H]1O.
What is the InChIKey of N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide?
The InChIKey is VQUQLXJJNBXDEW-YADHBBJMSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-22(24-20(26)19-7-14-28-15-8-19)11-16-29-23(21(22)27)9-12-25(13-10-23)17-18-5-3-2-4-6-18/h2-6,19,21,27H,7-17H2,1H3,(H,24,26)/t21-,22+/m1/s1.
What are the key properties of N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide?
N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide is sourced from PubChem (CID 169417272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).