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

C17H25NO3 — CID 70902806

IUPAC(2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
SMILESCC(C)CC1CN2CCc3cc(O)c(O)cc3C2C[C@H]1O
InChIInChI=1S/C17H25NO3/c1-10(2)5-12-9-18-4-3-11-6-16(20)17(21)7-13(11)14(18)8-15(12)19/h6-7,10,12,14-15,19-21H,3-5,8-9H2,1-2H3/t12?,14?,15-/m1/s1
InChIKeyJPMQOEKKVDCYOI-PESDSKBTSA-N
MW291.39 g/mol
LogP2.42
Rot. Bonds2

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

(2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol (PubChem CID 70902806) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol.

Molecular Properties

Compound Name(2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
PubChem CID70902806
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
SMILESCC(C)CC1CN2CCc3cc(O)c(O)cc3C2C[C@H]1O
InChIInChI=1S/C17H25NO3/c1-10(2)5-12-9-18-4-3-11-6-16(20)17(21)7-13(11)14(18)8-15(12)19/h6-7,10,12,14-15,19-21H,3-5,8-9H2,1-2H3/t12?,14?,15-/m1/s1
InChIKeyJPMQOEKKVDCYOI-PESDSKBTSA-N
XLogP2.42
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol with MolForge

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Related Compounds

(2R,3R,11bS)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
CID 59272815
(3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59668608
(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)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272857
(2R,3R,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 46178297
(2R)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272863
(2R,3S)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272811
(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,3R,11bR)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 58402668
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol?
The IUPAC name of (2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol (CID 70902806) is (2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol.
What is the SMILES notation for (2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol?
The canonical SMILES for (2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol is CC(C)CC1CN2CCc3cc(O)c(O)cc3C2C[C@H]1O.
What is the InChIKey of (2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol?
The InChIKey is JPMQOEKKVDCYOI-PESDSKBTSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10(2)5-12-9-18-4-3-11-6-16(20)17(21)7-13(11)14(18)8-15(12)19/h6-7,10,12,14-15,19-21H,3-5,8-9H2,1-2H3/t12?,14?,15-/m1/s1.
What are the key properties of (2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol?
(2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol has a molecular weight of 291.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol is sourced from PubChem (CID 70902806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).