(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline

C19H21N3O4 — CID 10991879

IUPAC(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H]1CN[C@@H](c3ccc([N+](=O)[O-])cc3)N1CC2
InChIInChI=1S/C19H21N3O4/c1-25-17-9-13-7-8-21-16(15(13)10-18(17)26-2)11-20-19(21)12-3-5-14(6-4-12)22(23)24/h3-6,9-10,16,19-20H,7-8,11H2,1-2H3/t16-,19-/m1/s1
InChIKeyLHMHBZXLMMFYCM-VQIMIIECSA-N
MW355.39 g/mol
LogP2.81
Rot. Bonds4

About (3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline

(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline (PubChem CID 10991879) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline.

Molecular Properties

Compound Name(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline
PubChem CID10991879
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H]1CN[C@@H](c3ccc([N+](=O)[O-])cc3)N1CC2
InChIInChI=1S/C19H21N3O4/c1-25-17-9-13-7-8-21-16(15(13)10-18(17)26-2)11-20-19(21)12-3-5-14(6-4-12)22(23)24/h3-6,9-10,16,19-20H,7-8,11H2,1-2H3/t16-,19-/m1/s1
InChIKeyLHMHBZXLMMFYCM-VQIMIIECSA-N
XLogP2.81
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline
CID 102399331
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
CID 3091754
1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624
3-chloro-1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948859
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 3549910
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8847361

Frequently Asked Questions

What is the IUPAC name of (3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline?
The IUPAC name of (3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline (CID 10991879) is (3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline.
What is the SMILES notation for (3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline?
The canonical SMILES for (3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline is COc1cc2c(cc1OC)[C@H]1CN[C@@H](c3ccc([N+](=O)[O-])cc3)N1CC2.
What is the InChIKey of (3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline?
The InChIKey is LHMHBZXLMMFYCM-VQIMIIECSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-25-17-9-13-7-8-21-16(15(13)10-18(17)26-2)11-20-19(21)12-3-5-14(6-4-12)22(23)24/h3-6,9-10,16,19-20H,7-8,11H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline?
(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline has a molecular weight of 355.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline is sourced from PubChem (CID 10991879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).