6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]

C21H24N2O4 — CID 23734961

IUPAC6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]
SMILESCOc1cc2c(cc1OC)C1(CCCC1)CNC2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O4/c1-26-18-11-15-16(12-19(18)27-2)21(9-5-6-10-21)13-22-20(15)14-7-3-4-8-17(14)23(24)25/h3-4,7-8,11-12,20,22H,5-6,9-10,13H2,1-2H3
InChIKeyVXAMUCUDSGCBMJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.12
Rot. Bonds4

About 6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]

6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane] (PubChem CID 23734961) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane].

Molecular Properties

Compound Name6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]
PubChem CID23734961
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]
SMILESCOc1cc2c(cc1OC)C1(CCCC1)CNC2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O4/c1-26-18-11-15-16(12-19(18)27-2)21(9-5-6-10-21)13-22-20(15)14-7-3-4-8-17(14)23(24)25/h3-4,7-8,11-12,20,22H,5-6,9-10,13H2,1-2H3
InChIKeyVXAMUCUDSGCBMJ-UHFFFAOYSA-N
XLogP4.12
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-1-phenylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 112511948
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
(1S)-6,7-dimethoxy-1-methylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]
CID 749901
1-benzyl-6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 112513070
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
CID 171196988
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180
6,7-dimethoxy-N-methyl-2-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide
CID 46734189
1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
CID 170876459
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
6-methoxy-1-thiophen-2-ylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]
CID 112513047
(2R)-2-(2-nitrophenyl)piperidine;hydrochloride
CID 171195300

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]?
The IUPAC name of 6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane] (CID 23734961) is 6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane].
What is the SMILES notation for 6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]?
The canonical SMILES for 6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane] is COc1cc2c(cc1OC)C1(CCCC1)CNC2c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]?
The InChIKey is VXAMUCUDSGCBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-26-18-11-15-16(12-19(18)27-2)21(9-5-6-10-21)13-22-20(15)14-7-3-4-8-17(14)23(24)25/h3-4,7-8,11-12,20,22H,5-6,9-10,13H2,1-2H3.
What are the key properties of 6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]?
6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane] has a molecular weight of 368.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane] is sourced from PubChem (CID 23734961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).