(4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

C36H45NO3 — CID 155560607

IUPAC(4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESC[C@@H]1CC(=O)C[C@H]2c3cc(OCc4ccc(C(C)(C)C)cc4)c(OCc4ccc(C(C)(C)C)cc4)cc3CCN12
InChIInChI=1S/C36H45NO3/c1-24-18-30(38)20-32-31-21-34(40-23-26-10-14-29(15-11-26)36(5,6)7)33(19-27(31)16-17-37(24)32)39-22-25-8-12-28(13-9-25)35(2,3)4/h8-15,19,21,24,32H,16-18,20,22-23H2,1-7H3/t24-,32+/m1/s1
InChIKeyJFYVQWDLBGHLKQ-QNLPTKCRSA-N
MW539.76 g/mol
LogP8.09
Rot. Bonds6

About (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

(4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (PubChem CID 155560607) has the molecular formula C36H45NO3 and a molecular weight of 539.76 g/mol. Its IUPAC name is (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name(4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
PubChem CID155560607
Molecular FormulaC36H45NO3
Molecular Weight539.76 g/mol
Exact Mass539.34
IUPAC Name(4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESC[C@@H]1CC(=O)C[C@H]2c3cc(OCc4ccc(C(C)(C)C)cc4)c(OCc4ccc(C(C)(C)C)cc4)cc3CCN12
InChIInChI=1S/C36H45NO3/c1-24-18-30(38)20-32-31-21-34(40-23-26-10-14-29(15-11-26)36(5,6)7)33(19-27(31)16-17-37(24)32)39-22-25-8-12-28(13-9-25)35(2,3)4/h8-15,19,21,24,32H,16-18,20,22-23H2,1-7H3/t24-,32+/m1/s1
InChIKeyJFYVQWDLBGHLKQ-QNLPTKCRSA-N
XLogP8.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one 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

(4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 155542827
(4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 155517180
(4R,11bS)-9,10-bis[(3,5-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 155566996
(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 155551055
(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 155522285
(2S,4R,11bS)-9,10-bis[(3,5-difluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 155527662
(2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 155552208
(6S,11bR)-6-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 125486895
2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline
CID 174562649
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
6,19-dimethoxy-18-[[4-(trifluoromethyl)phenyl]methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978869
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942

Frequently Asked Questions

What is the IUPAC name of (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The IUPAC name of (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (CID 155560607) is (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The canonical SMILES for (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is C[C@@H]1CC(=O)C[C@H]2c3cc(OCc4ccc(C(C)(C)C)cc4)c(OCc4ccc(C(C)(C)C)cc4)cc3CCN12.
What is the InChIKey of (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The InChIKey is JFYVQWDLBGHLKQ-QNLPTKCRSA-N. The full InChI is InChI=1S/C36H45NO3/c1-24-18-30(38)20-32-31-21-34(40-23-26-10-14-29(15-11-26)36(5,6)7)33(19-27(31)16-17-37(24)32)39-22-25-8-12-28(13-9-25)35(2,3)4/h8-15,19,21,24,32H,16-18,20,22-23H2,1-7H3/t24-,32+/m1/s1.
What are the key properties of (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
(4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one has a molecular weight of 539.76 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 155560607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).