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

C25H27N3O5 — CID 6712258

IUPAC(2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione
SMILESCOc1cc2c(cc1OC)C1C[C@]3(CCN1CC2)C(=O)N(c1ccccc1)C(=O)N3C(C)=O
InChIInChI=1S/C25H27N3O5/c1-16(29)28-24(31)27(18-7-5-4-6-8-18)23(30)25(28)10-12-26-11-9-17-13-21(32-2)22(33-3)14-19(17)20(26)15-25/h4-8,13-14,20H,9-12,15H2,1-3H3/t20?,25-/m1/s1
InChIKeyJAYCKXDLLPVWKA-GBAXHLBXSA-N
MW449.51 g/mol
LogP3.15
Rot. Bonds3

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

(2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione (PubChem CID 6712258) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione
PubChem CID6712258
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione
SMILESCOc1cc2c(cc1OC)C1C[C@]3(CCN1CC2)C(=O)N(c1ccccc1)C(=O)N3C(C)=O
InChIInChI=1S/C25H27N3O5/c1-16(29)28-24(31)27(18-7-5-4-6-8-18)23(30)25(28)10-12-26-11-9-17-13-21(32-2)22(33-3)14-19(17)20(26)15-25/h4-8,13-14,20H,9-12,15H2,1-3H3/t20?,25-/m1/s1
InChIKeyJAYCKXDLLPVWKA-GBAXHLBXSA-N
XLogP3.15
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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,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,11bS)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
CID 13068849
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(3R)-3-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555788
(3S)-3-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378530
9,10-dimethoxy-2-phenyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
CID 163342762
(3R)-3-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378154
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 124719266
(3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555771
benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate
CID 174140383

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (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) is (2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione is COc1cc2c(cc1OC)C1C[C@]3(CCN1CC2)C(=O)N(c1ccccc1)C(=O)N3C(C)=O.
What is the InChIKey of (2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione?
The InChIKey is JAYCKXDLLPVWKA-GBAXHLBXSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16(29)28-24(31)27(18-7-5-4-6-8-18)23(30)25(28)10-12-26-11-9-17-13-21(32-2)22(33-3)14-19(17)20(26)15-25/h4-8,13-14,20H,9-12,15H2,1-3H3/t20?,25-/m1/s1.
What are the key properties of (2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione?
(2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione has a molecular weight of 449.51 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 6712258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).