(2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one

C30H32N4O3 — CID 15129969

IUPAC(2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one
SMILES[H]/N=C1\N(c2ccccc2)C(=O)N(Cc2ccccc2)[C@@]12CCN1CCc3cc(OC)c(OC)cc3[C@@H]1C2
InChIInChI=1S/C30H32N4O3/c1-36-26-17-22-13-15-32-16-14-30(19-25(32)24(22)18-27(26)37-2)28(31)34(23-11-7-4-8-12-23)29(35)33(30)20-21-9-5-3-6-10-21/h3-12,17-18,25,31H,13-16,19-20H2,1-2H3/b31-28-/t25-,30+/m0/s1
InChIKeyNTNRKAWPPLMZOR-WPEFSAFWSA-N
MW496.61 g/mol
LogP5.26
Rot. Bonds5

About (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one

(2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one (PubChem CID 15129969) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one.

Molecular Properties

Compound Name(2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one
PubChem CID15129969
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name(2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one
SMILES[H]/N=C1\N(c2ccccc2)C(=O)N(Cc2ccccc2)[C@@]12CCN1CCc3cc(OC)c(OC)cc3[C@@H]1C2
InChIInChI=1S/C30H32N4O3/c1-36-26-17-22-13-15-32-16-14-30(19-25(32)24(22)18-27(26)37-2)28(31)34(23-11-7-4-8-12-23)29(35)33(30)20-21-9-5-3-6-10-21/h3-12,17-18,25,31H,13-16,19-20H2,1-2H3/b31-28-/t25-,30+/m0/s1
InChIKeyNTNRKAWPPLMZOR-WPEFSAFWSA-N
XLogP5.26
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one with MolForge

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Related Compounds

(2R,11bS)-1'-benzyl-3'-(3-chlorophenyl)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione
CID 15129991
(2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione
CID 6712258
(2R,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
CID 13068849
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate
CID 90766204
9,10-dimethoxy-2-phenyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
CID 163342762
benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate
CID 174140383
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
2-(2-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171986135
(3R)-3-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378154

Frequently Asked Questions

What is the IUPAC name of (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one?
The IUPAC name of (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one (CID 15129969) is (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one.
What is the SMILES notation for (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one?
The canonical SMILES for (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one is [H]/N=C1\N(c2ccccc2)C(=O)N(Cc2ccccc2)[C@@]12CCN1CCc3cc(OC)c(OC)cc3[C@@H]1C2.
What is the InChIKey of (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one?
The InChIKey is NTNRKAWPPLMZOR-WPEFSAFWSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-36-26-17-22-13-15-32-16-14-30(19-25(32)24(22)18-27(26)37-2)28(31)34(23-11-7-4-8-12-23)29(35)33(30)20-21-9-5-3-6-10-21/h3-12,17-18,25,31H,13-16,19-20H2,1-2H3/b31-28-/t25-,30+/m0/s1.
What are the key properties of (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one?
(2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one has a molecular weight of 496.61 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11bS)-3'-benzyl-5'-imino-9,10-dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,4'-imidazolidine]-2'-one is sourced from PubChem (CID 15129969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).