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

C19H25NO3 — CID 58149789

IUPAC(2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde
SMILESCC(C)C[C@H]1CN2CCc3cc(C=O)c(C=O)cc3[C@H]2C[C@H]1O
InChIInChI=1S/C19H25NO3/c1-12(2)5-14-9-20-4-3-13-6-15(10-21)16(11-22)7-17(13)18(20)8-19(14)23/h6-7,10-12,14,18-19,23H,3-5,8-9H2,1-2H3/t14-,18+,19+/m0/s1
InChIKeyVFVPIAQEIJCGSN-GDIGMMSISA-N
MW315.41 g/mol
LogP2.64
Rot. Bonds4

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

(2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde (PubChem CID 58149789) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde.

Molecular Properties

Compound Name(2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde
PubChem CID58149789
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde
SMILESCC(C)C[C@H]1CN2CCc3cc(C=O)c(C=O)cc3[C@H]2C[C@H]1O
InChIInChI=1S/C19H25NO3/c1-12(2)5-14-9-20-4-3-13-6-15(10-21)16(11-22)7-17(13)18(20)8-19(14)23/h6-7,10-12,14,18-19,23H,3-5,8-9H2,1-2H3/t14-,18+,19+/m0/s1
InChIKeyVFVPIAQEIJCGSN-GDIGMMSISA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde 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 (2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde?
The IUPAC name of (2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde (CID 58149789) is (2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde.
What is the SMILES notation for (2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde?
The canonical SMILES for (2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde is CC(C)C[C@H]1CN2CCc3cc(C=O)c(C=O)cc3[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde?
The InChIKey is VFVPIAQEIJCGSN-GDIGMMSISA-N. The full InChI is InChI=1S/C19H25NO3/c1-12(2)5-14-9-20-4-3-13-6-15(10-21)16(11-22)7-17(13)18(20)8-19(14)23/h6-7,10-12,14,18-19,23H,3-5,8-9H2,1-2H3/t14-,18+,19+/m0/s1.
What are the key properties of (2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde?
(2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde has a molecular weight of 315.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde is sourced from PubChem (CID 58149789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).