N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide

C23H32N2O5 — CID 135100190

IUPACN-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide
SMILESCc1ccc(O)cc1C(=O)N1CCC2(CC1)OCC[C@@](C)(NC(=O)C1CCC1)[C@@H]2O
InChIInChI=1S/C23H32N2O5/c1-15-6-7-17(26)14-18(15)20(28)25-11-8-23(9-12-25)21(29)22(2,10-13-30-23)24-19(27)16-4-3-5-16/h6-7,14,16,21,26,29H,3-5,8-13H2,1-2H3,(H,24,27)/t21-,22+/m0/s1
InChIKeyTUINCSUXFGBOJT-FCHUYYIVSA-N
MW416.52 g/mol
LogP2.13
Rot. Bonds3

About N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide

N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide (PubChem CID 135100190) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide
PubChem CID135100190
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC NameN-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide
SMILESCc1ccc(O)cc1C(=O)N1CCC2(CC1)OCC[C@@](C)(NC(=O)C1CCC1)[C@@H]2O
InChIInChI=1S/C23H32N2O5/c1-15-6-7-17(26)14-18(15)20(28)25-11-8-23(9-12-25)21(29)22(2,10-13-30-23)24-19(27)16-4-3-5-16/h6-7,14,16,21,26,29H,3-5,8-13H2,1-2H3,(H,24,27)/t21-,22+/m0/s1
InChIKeyTUINCSUXFGBOJT-FCHUYYIVSA-N
XLogP2.13
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide
CID 135108064
N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide
CID 135093421
N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
CID 169417272
N-[(4S,5R)-9-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420489
N-[(4S,5R)-9-(5-acetylthiophene-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420192
N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 169414275
N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165421605
N-[(4R,5S)-5-hydroxy-9-(1H-indazole-3-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137335512
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
(5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134709944
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107723207
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135110996

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide (CID 135100190) is N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide is Cc1ccc(O)cc1C(=O)N1CCC2(CC1)OCC[C@@](C)(NC(=O)C1CCC1)[C@@H]2O.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide?
The InChIKey is TUINCSUXFGBOJT-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-15-6-7-17(26)14-18(15)20(28)25-11-8-23(9-12-25)21(29)22(2,10-13-30-23)24-19(27)16-4-3-5-16/h6-7,14,16,21,26,29H,3-5,8-13H2,1-2H3,(H,24,27)/t21-,22+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide?
N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide is sourced from PubChem (CID 135100190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).