6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide

C24H27N3O6 — CID 46734189

IUPAC6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide
SMILESCNC(=O)C1c2cc(OC)c(OC)cc2C2(CCCC2)CN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N3O6/c1-25-22(28)21-17-12-19(32-2)20(33-3)13-18(17)24(10-4-5-11-24)14-26(21)23(29)15-6-8-16(9-7-15)27(30)31/h6-9,12-13,21H,4-5,10-11,14H2,1-3H3,(H,25,28)
InChIKeyGLBGMICBBUHBII-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.37
Rot. Bonds5

About 6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide

6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide (PubChem CID 46734189) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide
PubChem CID46734189
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide
SMILESCNC(=O)C1c2cc(OC)c(OC)cc2C2(CCCC2)CN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N3O6/c1-25-22(28)21-17-12-19(32-2)20(33-3)13-18(17)24(10-4-5-11-24)14-26(21)23(29)15-6-8-16(9-7-15)27(30)31/h6-9,12-13,21H,4-5,10-11,14H2,1-3H3,(H,25,28)
InChIKeyGLBGMICBBUHBII-UHFFFAOYSA-N
XLogP3.37
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.37
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

6,7-dimethoxy-N-methyl-2-(2-piperidin-1-ylpropanoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide
CID 46734056
(1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
CID 6966447
6,7-dimethoxy-N,2-dimethylspiro[1,3-dihydroisoquinoline-4,4'-oxane]-1-carboxamide
CID 166176695
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
methyl 5-[[6,7-dimethoxy-1-(methylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl]methyl]furan-2-carboxylate
CID 166176852
6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]
CID 23734961
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5085394
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 5057081
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 3275213
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322608
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide (CID 46734189) is 6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide is CNC(=O)C1c2cc(OC)c(OC)cc2C2(CCCC2)CN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide?
The InChIKey is GLBGMICBBUHBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-25-22(28)21-17-12-19(32-2)20(33-3)13-18(17)24(10-4-5-11-24)14-26(21)23(29)15-6-8-16(9-7-15)27(30)31/h6-9,12-13,21H,4-5,10-11,14H2,1-3H3,(H,25,28).
What are the key properties of 6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide?
6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 46734189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).