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

C25H37NO5 — CID 125016414

IUPAC3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCOc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CCO)ccc1OC(C)C
InChIInChI=1S/C25H37NO5/c1-15(2)31-19-7-6-16(12-20(19)29-5)22-18-13-17-14-25(18,9-11-30-22)23(24(17,3)4)26-21(28)8-10-27/h6-7,12,15,17-18,22-23,27H,8-11,13-14H2,1-5H3,(H,26,28)/t17-,18-,22-,23+,25-/m1/s1
InChIKeyXAKIUIGANQCEQB-FYFGABSMSA-N
MW431.57 g/mol
LogP3.86
Rot. Bonds7

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

3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 125016414) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound Name3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID125016414
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Name3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCOc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CCO)ccc1OC(C)C
InChIInChI=1S/C25H37NO5/c1-15(2)31-19-7-6-16(12-20(19)29-5)22-18-13-17-14-25(18,9-11-30-22)23(24(17,3)4)26-21(28)8-10-27/h6-7,12,15,17-18,22-23,27H,8-11,13-14H2,1-5H3,(H,26,28)/t17-,18-,22-,23+,25-/m1/s1
InChIKeyXAKIUIGANQCEQB-FYFGABSMSA-N
XLogP3.86
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 110134405
N-[(1S,5S,6S,8R,10S)-5-(3,4-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 124981597
N-[(1S,5S,6S,8R,10S)-5-[3-(difluoromethoxy)-4-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
CID 124951951
N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110135043
N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 110134902
N-[(1S,5S,6S,8R,10S)-5-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 125008913
N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 125025959
N-[(5S,6S,8R,10S)-5-(4-fluoro-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134385
N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
CID 110134434
N-[(5R,6S,8R,10S)-9,9-dimethyl-5-propan-2-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 110153174
N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 125021437
N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
CID 124947196

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of 3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 125016414) is 3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for 3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for 3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is COc1cc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CCO)ccc1OC(C)C.
What is the InChIKey of 3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is XAKIUIGANQCEQB-FYFGABSMSA-N. The full InChI is InChI=1S/C25H37NO5/c1-15(2)31-19-7-6-16(12-20(19)29-5)22-18-13-17-14-25(18,9-11-30-22)23(24(17,3)4)26-21(28)8-10-27/h6-7,12,15,17-18,22-23,27H,8-11,13-14H2,1-5H3,(H,26,28)/t17-,18-,22-,23+,25-/m1/s1.
What are the key properties of 3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 431.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(1S,5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 125016414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).