2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol

C15H21NO — CID 56930754

IUPAC2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol
SMILESC=C(CO)[C@H]1CC[C@@H](C)c2ccc(C)nc2C1
InChIInChI=1S/C15H21NO/c1-10-4-6-13(11(2)9-17)8-15-14(10)7-5-12(3)16-15/h5,7,10,13,17H,2,4,6,8-9H2,1,3H3/t10-,13+/m1/s1
InChIKeyLNZOQFHHGXIMKO-MFKMUULPSA-N
MW231.34 g/mol
LogP2.99
Rot. Bonds2

About 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol

2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol (PubChem CID 56930754) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol
PubChem CID56930754
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol
SMILESC=C(CO)[C@H]1CC[C@@H](C)c2ccc(C)nc2C1
InChIInChI=1S/C15H21NO/c1-10-4-6-13(11(2)9-17)8-15-14(10)7-5-12(3)16-15/h5,7,10,13,17H,2,4,6,8-9H2,1,3H3/t10-,13+/m1/s1
InChIKeyLNZOQFHHGXIMKO-MFKMUULPSA-N
XLogP2.99
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol with MolForge

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Related Compounds

(+)-(1R)-1-[4-(4-fluorophenyl)-2,6-diisopropyl-5-propylpyridin-3-yl]ethanol
CID 9906120
(+)-2,6-Diisopropyl-3-(1-hydroxyethyl)-4-(4-fluorophenyl)-5-propylpyridine
CID 11186974
1-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-5-pentyl-pyridin-3-yl]-ethanol
CID 22004872
(2,6-Diisopropyl-5-pentyl-4-p-tolyl-pyridin-3-yl)-methanol
CID 22004877
[5-Ethyl-4-(4-fluoro-phenyl)-2,6-diisopropyl-pyridin-3-yl]-methanol
CID 22004918
2,6-Diisopropyl-3-hydroxymethyl-4-(4-fluorophenyl)-5-pentylpyridine
CID 22004955
1-[4-(4-Fluoro-phenyl)-5-hexyl-2,6-diisopropyl-pyridin-3-yl]-ethanol
CID 22004988
2,6-Diisopropyl-3-hydroxymethyl-4-(4-fluorophenyl)-5-hexylpyridine
CID 22005015
2,6-Diisopropyl-3-hydroxymethyl-4-(4-fluorophenyl)-5-heptylpyridine
CID 22005069
[5-Butyl-4-(4-fluoro-phenyl)-2,6-diisopropyl-pyridin-3-yl]-methanol
CID 22005107
2,6-Diisopropyl-3-hydroxymethyl-4-(4-fluorophenyl)-5-propylpyridine
CID 22005204
1-[5-Butyl-4-(4-fluoro-phenyl)-2,6-diisopropyl-pyridin-3-yl]-ethanol
CID 22005250

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol?
The IUPAC name of 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol (CID 56930754) is 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol.
What is the SMILES notation for 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol?
The canonical SMILES for 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol is C=C(CO)[C@H]1CC[C@@H](C)c2ccc(C)nc2C1.
What is the InChIKey of 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol?
The InChIKey is LNZOQFHHGXIMKO-MFKMUULPSA-N. The full InChI is InChI=1S/C15H21NO/c1-10-4-6-13(11(2)9-17)8-15-14(10)7-5-12(3)16-15/h5,7,10,13,17H,2,4,6,8-9H2,1,3H3/t10-,13+/m1/s1.
What are the key properties of 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol?
2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol has a molecular weight of 231.34 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]prop-2-en-1-ol is sourced from PubChem (CID 56930754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).