(4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol

C20H23NO2 — CID 66630752

IUPAC(4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
SMILESOc1ccc2c(c1O)CC[C@H]1[C@H]2CCCN1Cc1ccccc1
InChIInChI=1S/C20H23NO2/c22-19-11-9-15-16-7-4-12-21(13-14-5-2-1-3-6-14)18(16)10-8-17(15)20(19)23/h1-3,5-6,9,11,16,18,22-23H,4,7-8,10,12-13H2/t16-,18-/m0/s1
InChIKeyCQRMHBYOFPMQGH-WMZOPIPTSA-N
MW309.41 g/mol
LogP3.79
Rot. Bonds2

About (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol

(4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol (PubChem CID 66630752) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol.

Molecular Properties

Compound Name(4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
PubChem CID66630752
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
SMILESOc1ccc2c(c1O)CC[C@H]1[C@H]2CCCN1Cc1ccccc1
InChIInChI=1S/C20H23NO2/c22-19-11-9-15-16-7-4-12-21(13-14-5-2-1-3-6-14)18(16)10-8-17(15)20(19)23/h1-3,5-6,9,11,16,18,22-23H,4,7-8,10,12-13H2/t16-,18-/m0/s1
InChIKeyCQRMHBYOFPMQGH-WMZOPIPTSA-N
XLogP3.79
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.79
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'}

Analyze (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate
CID 57041512
(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 163741651
(10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 123982998
3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 77155516
(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide
CID 66634113
(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 66630060
4-benzyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 14039984
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726
(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
CID 99978810
(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 78090939
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
The IUPAC name of (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol (CID 66630752) is (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol.
What is the SMILES notation for (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
The canonical SMILES for (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol is Oc1ccc2c(c1O)CC[C@H]1[C@H]2CCCN1Cc1ccccc1.
What is the InChIKey of (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
The InChIKey is CQRMHBYOFPMQGH-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H23NO2/c22-19-11-9-15-16-7-4-12-21(13-14-5-2-1-3-6-14)18(16)10-8-17(15)20(19)23/h1-3,5-6,9,11,16,18,22-23H,4,7-8,10,12-13H2/t16-,18-/m0/s1.
What are the key properties of (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
(4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol has a molecular weight of 309.41 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol is sourced from PubChem (CID 66630752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).