N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide

C24H35NO4 — CID 124996654

IUPACN-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
SMILESCOc1ccc(O)c([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)CC(C)C)c1
InChIInChI=1S/C24H35NO4/c1-14(2)10-20(27)25-22-23(3,4)15-11-18-21(29-9-8-24(18,22)13-15)17-12-16(28-5)6-7-19(17)26/h6-7,12,14-15,18,21-22,26H,8-11,13H2,1-5H3,(H,25,27)/t15-,18-,21-,22-,24-/m1/s1
InChIKeyQUSUNHLVPOWKMU-CIIKHNPPSA-N
MW401.55 g/mol
LogP4.45
Rot. Bonds5

About N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide

N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide (PubChem CID 124996654) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
PubChem CID124996654
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC NameN-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
SMILESCOc1ccc(O)c([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)CC(C)C)c1
InChIInChI=1S/C24H35NO4/c1-14(2)10-20(27)25-22-23(3,4)15-11-18-21(29-9-8-24(18,22)13-15)17-12-16(28-5)6-7-19(17)26/h6-7,12,14-15,18,21-22,26H,8-11,13H2,1-5H3,(H,25,27)/t15-,18-,21-,22-,24-/m1/s1
InChIKeyQUSUNHLVPOWKMU-CIIKHNPPSA-N
XLogP4.45
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide (CID 124996654) is N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide is COc1ccc(O)c([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)CC(C)C)c1.
What is the InChIKey of N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
The InChIKey is QUSUNHLVPOWKMU-CIIKHNPPSA-N. The full InChI is InChI=1S/C24H35NO4/c1-14(2)10-20(27)25-22-23(3,4)15-11-18-21(29-9-8-24(18,22)13-15)17-12-16(28-5)6-7-19(17)26/h6-7,12,14-15,18,21-22,26H,8-11,13H2,1-5H3,(H,25,27)/t15-,18-,21-,22-,24-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide has a molecular weight of 401.55 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide is sourced from PubChem (CID 124996654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).