N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide

C24H34N2O4 — CID 135093421

IUPACN-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N[C@]2(C)CCOC3(CCN(C(=O)C4CCC4)CC3)[C@H]2O)c1C
InChIInChI=1S/C24H34N2O4/c1-16-6-4-9-19(17(16)2)20(27)25-23(3)12-15-30-24(22(23)29)10-13-26(14-11-24)21(28)18-7-5-8-18/h4,6,9,18,22,29H,5,7-8,10-15H2,1-3H3,(H,25,27)/t22-,23+/m0/s1
InChIKeyHNCSLKBGRGBSPF-XZOQPEGZSA-N
MW414.55 g/mol
LogP2.73
Rot. Bonds3

About N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide

N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide (PubChem CID 135093421) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide
PubChem CID135093421
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC NameN-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N[C@]2(C)CCOC3(CCN(C(=O)C4CCC4)CC3)[C@H]2O)c1C
InChIInChI=1S/C24H34N2O4/c1-16-6-4-9-19(17(16)2)20(27)25-23(3)12-15-30-24(22(23)29)10-13-26(14-11-24)21(28)18-7-5-8-18/h4,6,9,18,22,29H,5,7-8,10-15H2,1-3H3,(H,25,27)/t22-,23+/m0/s1
InChIKeyHNCSLKBGRGBSPF-XZOQPEGZSA-N
XLogP2.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide
CID 135100190
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-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
azepan-1-yl-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]methanone
CID 134029841
[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490689
N-[(4R,5S)-5-hydroxy-4-methyl-9-(5-methyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 166615698
N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 169414275
1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide
CID 135117583
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)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
CID 169417272
N-(2,3-dimethylphenyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146000
formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-oxazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1H-imidazole-5-carboxamide
CID 171322656

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide?
The IUPAC name of N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide (CID 135093421) is N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)N[C@]2(C)CCOC3(CCN(C(=O)C4CCC4)CC3)[C@H]2O)c1C.
What is the InChIKey of N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide?
The InChIKey is HNCSLKBGRGBSPF-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-16-6-4-9-19(17(16)2)20(27)25-23(3)12-15-30-24(22(23)29)10-13-26(14-11-24)21(28)18-7-5-8-18/h4,6,9,18,22,29H,5,7-8,10-15H2,1-3H3,(H,25,27)/t22-,23+/m0/s1.
What are the key properties of N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide?
N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide has a molecular weight of 414.55 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide is sourced from PubChem (CID 135093421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).