(3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol

C20H33NO — CID 10990327

IUPAC(3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
SMILESCCCCCC/C=C/C#C[C@H]1CCC[C@@H]2CC[C@@H](O)[C@H](C)N21
InChIInChI=1S/C20H33NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-9,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+/t17-,18-,19+,20+/m0/s1
InChIKeyLISATCGRHBLHQX-BMQXVDNDSA-N
MW303.49 g/mol
LogP4.28
Rot. Bonds5

About (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol

(3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol (PubChem CID 10990327) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol.

Molecular Properties

Compound Name(3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
PubChem CID10990327
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name(3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
SMILESCCCCCC/C=C/C#C[C@H]1CCC[C@@H]2CC[C@@H](O)[C@H](C)N21
InChIInChI=1S/C20H33NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-9,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+/t17-,18-,19+,20+/m0/s1
InChIKeyLISATCGRHBLHQX-BMQXVDNDSA-N
XLogP4.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

Clavepictine B
CID 10425214
Pictamine
CID 102255592
(1E,4RS)-1-[(4S,6S,7R,9aS)-Octahydro-6-methyl-5-(triisopropylsiloxy)-4H-quinolizin-4-yl]-1-decen-4-ol
CID 10576678
6-deca-1,3-dienyl-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
CID 73836239
(3R,4S,6R,9aR)-6-[(E)-dec-1-enyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
CID 11781787
(4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
CID 21774335
(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
CID 100992866
(3S,4R,6R,9aR)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
CID 101997250
4-methyl-6-octa-1,3-dienyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
CID 163111119

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol?
The IUPAC name of (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol (CID 10990327) is (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol.
What is the SMILES notation for (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol?
The canonical SMILES for (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol is CCCCCC/C=C/C#C[C@H]1CCC[C@@H]2CC[C@@H](O)[C@H](C)N21.
What is the InChIKey of (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol?
The InChIKey is LISATCGRHBLHQX-BMQXVDNDSA-N. The full InChI is InChI=1S/C20H33NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-9,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+/t17-,18-,19+,20+/m0/s1.
What are the key properties of (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol?
(3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol has a molecular weight of 303.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,9aR)-6-[(E)-dec-3-en-1-ynyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol is sourced from PubChem (CID 10990327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).