(2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde

C19H27NO3 — CID 163586476

IUPAC(2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde
SMILESCOc1cc2c(cc1C=O)CCN1CC(CC(C)C)[C@H](O)C[C@@H]21
InChIInChI=1S/C19H27NO3/c1-12(2)6-14-10-20-5-4-13-7-15(11-21)19(23-3)8-16(13)17(20)9-18(14)22/h7-8,11-12,14,17-18,22H,4-6,9-10H2,1-3H3/t14?,17-,18+/m0/s1
InChIKeyGLXRPWZHECAOLO-CXRLMVSZSA-N
MW317.43 g/mol
LogP2.83
Rot. Bonds4

About (2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde

(2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde (PubChem CID 163586476) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde.

Molecular Properties

Compound Name(2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde
PubChem CID163586476
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde
SMILESCOc1cc2c(cc1C=O)CCN1CC(CC(C)C)[C@H](O)C[C@@H]21
InChIInChI=1S/C19H27NO3/c1-12(2)6-14-10-20-5-4-13-7-15(11-21)19(23-3)8-16(13)17(20)9-18(14)22/h7-8,11-12,14,17-18,22H,4-6,9-10H2,1-3H3/t14?,17-,18+/m0/s1
InChIKeyGLXRPWZHECAOLO-CXRLMVSZSA-N
XLogP2.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,11bS)-2-hydroxy-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-10-carbaldehyde
CID 143406432
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
(2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde
CID 58149789
(3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59668608
(2R)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272857
(2S,3S)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272845
(2S,3R,11bS)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol;(2R,3S,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 160727638
(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 138552797
(2S,3S,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272814
(2S)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272866
(2R,3S)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272811
(2R,3R,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 46178297

Frequently Asked Questions

What is the IUPAC name of (2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde?
The IUPAC name of (2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde (CID 163586476) is (2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde.
What is the SMILES notation for (2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde?
The canonical SMILES for (2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde is COc1cc2c(cc1C=O)CCN1CC(CC(C)C)[C@H](O)C[C@@H]21.
What is the InChIKey of (2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde?
The InChIKey is GLXRPWZHECAOLO-CXRLMVSZSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)6-14-10-20-5-4-13-7-15(11-21)19(23-3)8-16(13)17(20)9-18(14)22/h7-8,11-12,14,17-18,22H,4-6,9-10H2,1-3H3/t14?,17-,18+/m0/s1.
What are the key properties of (2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde?
(2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde has a molecular weight of 317.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde is sourced from PubChem (CID 163586476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).