(1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol

C13H23NO — CID 177401033

IUPAC(1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESCC(C)/C=C1\C[C@H](O)C2CCCCN2C1
InChIInChI=1S/C13H23NO/c1-10(2)7-11-8-13(15)12-5-3-4-6-14(12)9-11/h7,10,12-13,15H,3-6,8-9H2,1-2H3/b11-7+/t12?,13-/m0/s1
InChIKeyIMHVFJSVBTVWGX-QIGDZFGJSA-N
MW209.33 g/mol
LogP2.19
Rot. Bonds1

About (1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol

(1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol (PubChem CID 177401033) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol.

Molecular Properties

Compound Name(1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol
PubChem CID177401033
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESCC(C)/C=C1\C[C@H](O)C2CCCCN2C1
InChIInChI=1S/C13H23NO/c1-10(2)7-11-8-13(15)12-5-3-4-6-14(12)9-11/h7,10,12-13,15H,3-6,8-9H2,1-2H3/b11-7+/t12?,13-/m0/s1
InChIKeyIMHVFJSVBTVWGX-QIGDZFGJSA-N
XLogP2.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 23656399
trans-(1R,2R)-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 10103566
(2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol
CID 135075674
(6Z,8S,8aS)-8-methyl-6-(2-methylpropylidene)-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 10987517
cis-(1R,2S)-2-piperidin-1-ylcyclododecan-1-ol
CID 124555057
cis-(1S,2R)-2-pyrrolidin-1-ylcyclopentan-1-ol
CID 93317277
1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)ethanamine
CID 83906718
trans-(1S,2S)-2-piperidin-1-ylcyclopentan-1-ol
CID 54511107
cis-(1S,2R)-2-[4-(3-methylbutylamino)piperidin-1-yl]cyclohexan-1-ol
CID 129401187
2-[4-(1-aminoethyl)piperidin-1-yl]cyclohexan-1-ol
CID 63595035
trans-(1R,2R)-2-(azepan-1-yl)cyclobutan-1-ol
CID 131701520
(E,8Z)-4,7-dimethyl-8-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)oct-4-en-3-ol
CID 91721015

Frequently Asked Questions

What is the IUPAC name of (1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The IUPAC name of (1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol (CID 177401033) is (1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol.
What is the SMILES notation for (1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The canonical SMILES for (1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol is CC(C)/C=C1\C[C@H](O)C2CCCCN2C1.
What is the InChIKey of (1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The InChIKey is IMHVFJSVBTVWGX-QIGDZFGJSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)7-11-8-13(15)12-5-3-4-6-14(12)9-11/h7,10,12-13,15H,3-6,8-9H2,1-2H3/b11-7+/t12?,13-/m0/s1.
What are the key properties of (1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
(1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol has a molecular weight of 209.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol is sourced from PubChem (CID 177401033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).