(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol

C22H30N2O3 — CID 159409764

IUPAC(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol
SMILESCC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(C)=C\OC
InChIInChI=1S/C22H30N2O3/c1-5-15-12-24-10-9-22(25)20-17(7-6-8-19(20)27-4)23-21(22)18(24)11-16(15)14(2)13-26-3/h6-8,13,15-16,18,25H,5,9-12H2,1-4H3/b14-13-/t15-,16-,18+,22+/m1/s1
InChIKeyMDTNEWUCDAWEBS-UQCLUTNPSA-N
MW370.49 g/mol
LogP3.64
Rot. Bonds4

About (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol

(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol (PubChem CID 159409764) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol.

Molecular Properties

Compound Name(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol
PubChem CID159409764
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol
SMILESCC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(C)=C\OC
InChIInChI=1S/C22H30N2O3/c1-5-15-12-24-10-9-22(25)20-17(7-6-8-19(20)27-4)23-21(22)18(24)11-16(15)14(2)13-26-3/h6-8,13,15-16,18,25H,5,9-12H2,1-4H3/b14-13-/t15-,16-,18+,22+/m1/s1
InChIKeyMDTNEWUCDAWEBS-UQCLUTNPSA-N
XLogP3.64
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol?
The IUPAC name of (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol (CID 159409764) is (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol.
What is the SMILES notation for (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol?
The canonical SMILES for (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol is CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(C)=C\OC.
What is the InChIKey of (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol?
The InChIKey is MDTNEWUCDAWEBS-UQCLUTNPSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-5-15-12-24-10-9-22(25)20-17(7-6-8-19(20)27-4)23-21(22)18(24)11-16(15)14(2)13-26-3/h6-8,13,15-16,18,25H,5,9-12H2,1-4H3/b14-13-/t15-,16-,18+,22+/m1/s1.
What are the key properties of (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol?
(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol has a molecular weight of 370.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol is sourced from PubChem (CID 159409764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).