[(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide

C26H40BrNO4 — CID 140590012

IUPAC[(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide
SMILESBr.CCCN1CCC[C@@H]2c3ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c3CC[C@H]21
InChIInChI=1S/C26H39NO4.BrH/c1-8-15-27-16-9-10-18-17-12-14-21(30-23(28)25(2,3)4)22(19(17)11-13-20(18)27)31-24(29)26(5,6)7;/h12,14,18,20H,8-11,13,15-16H2,1-7H3;1H/t18-,20-;/m1./s1
InChIKeyFZLFTJIISLWQBD-OVAHNPOGSA-N
MW510.51 g/mol
LogP6.07
Rot. Bonds4

About [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide

[(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide (PubChem CID 140590012) has the molecular formula C26H40BrNO4 and a molecular weight of 510.51 g/mol. Its IUPAC name is [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide.

Molecular Properties

Compound Name[(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide
PubChem CID140590012
Molecular FormulaC26H40BrNO4
Molecular Weight510.51 g/mol
Exact Mass509.21
IUPAC Name[(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide
SMILESBr.CCCN1CCC[C@@H]2c3ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c3CC[C@H]21
InChIInChI=1S/C26H39NO4.BrH/c1-8-15-27-16-9-10-18-17-12-14-21(30-23(28)25(2,3)4)22(19(17)11-13-20(18)27)31-24(29)26(5,6)7;/h12,14,18,20H,8-11,13,15-16H2,1-7H3;1H/t18-,20-;/m1./s1
InChIKeyFZLFTJIISLWQBD-OVAHNPOGSA-N
XLogP6.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-ol
CID 14039992
[(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate
CID 14151636
(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide
CID 54581767
(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 163741651
methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate
CID 57041512
[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 67853016
[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone
CID 58294457
[3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 19021465
[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67853015
methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 67885465
[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67853082
[(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
CID 24836199

Frequently Asked Questions

What is the IUPAC name of [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide?
The IUPAC name of [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide (CID 140590012) is [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide.
What is the SMILES notation for [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide?
The canonical SMILES for [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide is Br.CCCN1CCC[C@@H]2c3ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c3CC[C@H]21.
What is the InChIKey of [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide?
The InChIKey is FZLFTJIISLWQBD-OVAHNPOGSA-N. The full InChI is InChI=1S/C26H39NO4.BrH/c1-8-15-27-16-9-10-18-17-12-14-21(30-23(28)25(2,3)4)22(19(17)11-13-20(18)27)31-24(29)26(5,6)7;/h12,14,18,20H,8-11,13,15-16H2,1-7H3;1H/t18-,20-;/m1./s1.
What are the key properties of [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide?
[(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide has a molecular weight of 510.51 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide is sourced from PubChem (CID 140590012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).