2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol

C21H35NO3 — CID 142439927

IUPAC2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol
SMILESCO/C1=C/C2=C(CC=CC1OC)[C@@H](CCO)N(CCCC(C)C)CC2
InChIInChI=1S/C21H35NO3/c1-16(2)7-6-12-22-13-10-17-15-21(25-4)20(24-3)9-5-8-18(17)19(22)11-14-23/h5,9,15-16,19-20,23H,6-8,10-14H2,1-4H3/b9-5?,21-15+/t19-,20?/m1/s1
InChIKeyWGUYMVCBSAYLDP-CSVWHAEDSA-N
MW349.52 g/mol
LogP3.68
Rot. Bonds8

About 2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol

2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol (PubChem CID 142439927) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol
PubChem CID142439927
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol
SMILESCO/C1=C/C2=C(CC=CC1OC)[C@@H](CCO)N(CCCC(C)C)CC2
InChIInChI=1S/C21H35NO3/c1-16(2)7-6-12-22-13-10-17-15-21(25-4)20(24-3)9-5-8-18(17)19(22)11-14-23/h5,9,15-16,19-20,23H,6-8,10-14H2,1-4H3/b9-5?,21-15+/t19-,20?/m1/s1
InChIKeyWGUYMVCBSAYLDP-CSVWHAEDSA-N
XLogP3.68
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol?
The IUPAC name of 2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol (CID 142439927) is 2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol.
What is the SMILES notation for 2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol?
The canonical SMILES for 2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol is CO/C1=C/C2=C(CC=CC1OC)[C@@H](CCO)N(CCCC(C)C)CC2.
What is the InChIKey of 2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol?
The InChIKey is WGUYMVCBSAYLDP-CSVWHAEDSA-N. The full InChI is InChI=1S/C21H35NO3/c1-16(2)7-6-12-22-13-10-17-15-21(25-4)20(24-3)9-5-8-18(17)19(22)11-14-23/h5,9,15-16,19-20,23H,6-8,10-14H2,1-4H3/b9-5?,21-15+/t19-,20?/m1/s1.
What are the key properties of 2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol?
2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol has a molecular weight of 349.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5E)-6,7-dimethoxy-2-(4-methylpentyl)-3,4,7,10-tetrahydro-1H-cycloocta[c]pyridin-1-yl]ethanol is sourced from PubChem (CID 142439927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).