[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C28H36N2O3 — CID 58374976

IUPAC[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C28H36N2O3/c1-27(2)25-17-22-23(5-4-6-24(22)32)28(27,3)13-16-30(25)26(33)20-9-7-19(8-10-20)18-29-14-11-21(31)12-15-29/h4-10,21,25,31-32H,11-18H2,1-3H3/t25-,28+/m1/s1
InChIKeyVCGCZFQEUSBDNI-NAKRPHOHSA-N
MW448.61 g/mol
LogP4.10
Rot. Bonds3

About [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 58374976) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID58374976
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C28H36N2O3/c1-27(2)25-17-22-23(5-4-6-24(22)32)28(27,3)13-16-30(25)26(33)20-9-7-19(8-10-20)18-29-14-11-21(31)12-15-29/h4-10,21,25,31-32H,11-18H2,1-3H3/t25-,28+/m1/s1
InChIKeyVCGCZFQEUSBDNI-NAKRPHOHSA-N
XLogP4.10
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone 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

[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58374936
4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
CID 67344356
2H-benzotriazol-5-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343587
[(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone
CID 126494141
6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one
CID 126494192
1,3-benzothiazol-5-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126494046
1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one
CID 70666255
[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone
CID 58375165
3H-benzimidazol-5-yl-[(1S,9R)-6-fluoro-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343757
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(3R)-3-(phenylsulfanylamino)cyclopentyl]methanone
CID 143892979
(1S,9R)-10-(3H-indole-5-carbonyl)-N,N,1,13,13-pentamethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxamide
CID 58375258
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58123858

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 58374976) is [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc(CN2CCC(O)CC2)cc1.
What is the InChIKey of [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is VCGCZFQEUSBDNI-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-27(2)25-17-22-23(5-4-6-24(22)32)28(27,3)13-16-30(25)26(33)20-9-7-19(8-10-20)18-29-14-11-21(31)12-15-29/h4-10,21,25,31-32H,11-18H2,1-3H3/t25-,28+/m1/s1.
What are the key properties of [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 448.61 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 58374976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).