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

C17H25NO2 — CID 143952205

IUPAC(3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol
SMILESCC(C)C[C@H]1CCC2c3cc(O)c(O)cc3CCN2C1
InChIInChI=1S/C17H25NO2/c1-11(2)7-12-3-4-15-14-9-17(20)16(19)8-13(14)5-6-18(15)10-12/h8-9,11-12,15,19-20H,3-7,10H2,1-2H3/t12-,15?/m1/s1
InChIKeySFGVOPCLVWTRLV-KEKZHRQWSA-N
MW275.39 g/mol
LogP3.45
Rot. Bonds2

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

(3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol (PubChem CID 143952205) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol.

Molecular Properties

Compound Name(3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol
PubChem CID143952205
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol
SMILESCC(C)C[C@H]1CCC2c3cc(O)c(O)cc3CCN2C1
InChIInChI=1S/C17H25NO2/c1-11(2)7-12-3-4-15-14-9-17(20)16(19)8-13(14)5-6-18(15)10-12/h8-9,11-12,15,19-20H,3-7,10H2,1-2H3/t12-,15?/m1/s1
InChIKeySFGVOPCLVWTRLV-KEKZHRQWSA-N
XLogP3.45
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol?
The IUPAC name of (3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol (CID 143952205) is (3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol.
What is the SMILES notation for (3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol?
The canonical SMILES for (3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol is CC(C)C[C@H]1CCC2c3cc(O)c(O)cc3CCN2C1.
What is the InChIKey of (3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol?
The InChIKey is SFGVOPCLVWTRLV-KEKZHRQWSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11(2)7-12-3-4-15-14-9-17(20)16(19)8-13(14)5-6-18(15)10-12/h8-9,11-12,15,19-20H,3-7,10H2,1-2H3/t12-,15?/m1/s1.
What are the key properties of (3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol?
(3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol has a molecular weight of 275.39 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol is sourced from PubChem (CID 143952205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).