(1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol

C19H28N2O — CID 137340702

IUPAC(1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCc1cccc(N2CCC(N3C[C@H]4C[C@H](O)[C@H]4C3)CC2)c1C
InChIInChI=1S/C19H28N2O/c1-13-4-3-5-18(14(13)2)20-8-6-16(7-9-20)21-11-15-10-19(22)17(15)12-21/h3-5,15-17,19,22H,6-12H2,1-2H3/t15-,17+,19+/m1/s1
InChIKeyLQYCTGQTBUSQBN-AYBZRNKSSA-N
MW300.45 g/mol
LogP2.58
Rot. Bonds2

About (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 137340702) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID137340702
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCc1cccc(N2CCC(N3C[C@H]4C[C@H](O)[C@H]4C3)CC2)c1C
InChIInChI=1S/C19H28N2O/c1-13-4-3-5-18(14(13)2)20-8-6-16(7-9-20)21-11-15-10-19(22)17(15)12-21/h3-5,15-17,19,22H,6-12H2,1-2H3/t15-,17+,19+/m1/s1
InChIKeyLQYCTGQTBUSQBN-AYBZRNKSSA-N
XLogP2.58
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol 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-[[1-[1-(2,3-dimethylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-2-hydroxyacetamide
CID 56708001
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343
(4-chlorophenyl)-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256950
2-(2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929866
1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134710502
2-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 63075904
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 122564074
3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea
CID 155035211
2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 3117541
(5S)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95895378
(5R)-9-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95895377
3-[1-(2,3-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002593

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol (CID 137340702) is (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol is Cc1cccc(N2CCC(N3C[C@H]4C[C@H](O)[C@H]4C3)CC2)c1C.
What is the InChIKey of (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is LQYCTGQTBUSQBN-AYBZRNKSSA-N. The full InChI is InChI=1S/C19H28N2O/c1-13-4-3-5-18(14(13)2)20-8-6-16(7-9-20)21-11-15-10-19(22)17(15)12-21/h3-5,15-17,19,22H,6-12H2,1-2H3/t15-,17+,19+/m1/s1.
What are the key properties of (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 300.45 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 137340702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).