(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

C30H30ClN3O4 — CID 15129991

IUPAC(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
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@]3(CCN1CC2)C(=O)N(c1cccc(Cl)c1)C(=O)N3Cc1ccccc1
InChIInChI=1S/C30H30ClN3O4/c1-37-26-15-21-11-13-32-14-12-30(18-25(32)24(21)17-27(26)38-2)28(35)34(23-10-6-9-22(31)16-23)29(36)33(30)19-20-7-4-3-5-8-20/h3-10,15-17,25H,11-14,18-19H2,1-2H3/t25-,30+/m0/s1
InChIKeyPYZYYZBSFWCHFW-SETSBSEESA-N
MW532.04 g/mol
LogP5.46
Rot. Bonds5

About (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

(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 (PubChem CID 15129991) has the molecular formula C30H30ClN3O4 and a molecular weight of 532.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15129991
Molecular FormulaC30H30ClN3O4
Molecular Weight532.04 g/mol
Exact Mass531.19
IUPAC Name(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
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@]3(CCN1CC2)C(=O)N(c1cccc(Cl)c1)C(=O)N3Cc1ccccc1
InChIInChI=1S/C30H30ClN3O4/c1-37-26-15-21-11-13-32-14-12-30(18-25(32)24(21)17-27(26)38-2)28(35)34(23-10-6-9-22(31)16-23)29(36)33(30)19-20-7-4-3-5-8-20/h3-10,15-17,25H,11-14,18-19H2,1-2H3/t25-,30+/m0/s1
InChIKeyPYZYYZBSFWCHFW-SETSBSEESA-N
XLogP5.46
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
2-(2-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171986135
9,10-dimethoxy-2-phenyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
CID 163342762
(2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11351762
(1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 7096446
(1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1353848
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
(2S,11bR)-2-(4-chlorophenyl)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,10-diol
CID 71562963
1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 2857393

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OC)[C@@H]1C[C@]3(CCN1CC2)C(=O)N(c1cccc(Cl)c1)C(=O)N3Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is PYZYYZBSFWCHFW-SETSBSEESA-N. The full InChI is InChI=1S/C30H30ClN3O4/c1-37-26-15-21-11-13-32-14-12-30(18-25(32)24(21)17-27(26)38-2)28(35)34(23-10-6-9-22(31)16-23)29(36)33(30)19-20-7-4-3-5-8-20/h3-10,15-17,25H,11-14,18-19H2,1-2H3/t25-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.04 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15129991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).