(3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol

C17H25NO2 — CID 72925041

IUPAC(3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol
SMILESC[C@]1(O)CCN(C2CCc3ccccc3CC2)C[C@@H]1O
InChIInChI=1S/C17H25NO2/c1-17(20)10-11-18(12-16(17)19)15-8-6-13-4-2-3-5-14(13)7-9-15/h2-5,15-16,19-20H,6-12H2,1H3/t16-,17-/m0/s1
InChIKeyJHRGLHLISFAANR-IRXDYDNUSA-N
MW275.39 g/mol
LogP1.75
Rot. Bonds1

About (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol

(3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol (PubChem CID 72925041) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol
PubChem CID72925041
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol
SMILESC[C@]1(O)CCN(C2CCc3ccccc3CC2)C[C@@H]1O
InChIInChI=1S/C17H25NO2/c1-17(20)10-11-18(12-16(17)19)15-8-6-13-4-2-3-5-14(13)7-9-15/h2-5,15-16,19-20H,6-12H2,1H3/t16-,17-/m0/s1
InChIKeyJHRGLHLISFAANR-IRXDYDNUSA-N
XLogP1.75
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6R)-6-(4-phenylpiperidin-1-yl)cyclohex-3-en-1-ol
CID 44450421
1-(4-Phenyl-piperidin-1-yl)-butan-2-ol
CID 3078235
(2R)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol
CID 76318455
(2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol
CID 76329324
(2R,3R,4R)-2-(Hydroxymethyl)-1-(2-phenylethyl)piperidine-3,4-diol
CID 15945971
1-(4-Phenylpiperidin-1-yl)hexan-2-ol
CID 3788937
1-(2-Hydroxy-butyl)-1-methyl-4-phenyl-piperidinium
CID 15925842
Asperidine B
CID 145984546
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol
CID 503980
3,4-Piperidinediol, 1,3-dimethyl-6-phenyl-, (3-alpha,4-beta,6-beta)-
CID 3043687
3,4-Piperidinediol, 1,3-dimethyl-6-phenyl-, hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051108
1,3-Dimethyl-6-(2-methylphenyl)piperidine-3,4-diol
CID 3075805

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol?
The IUPAC name of (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol (CID 72925041) is (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol is C[C@]1(O)CCN(C2CCc3ccccc3CC2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol?
The InChIKey is JHRGLHLISFAANR-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(20)10-11-18(12-16(17)19)15-8-6-13-4-2-3-5-14(13)7-9-15/h2-5,15-16,19-20H,6-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol?
(3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol has a molecular weight of 275.39 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol is sourced from PubChem (CID 72925041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).