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

C21H25N2O4+ — CID 6966447

IUPAC(1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
SMILESCOc1cc2c(cc1OC)C1(CCCC1)C[NH2+][C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O4/c1-26-18-11-16-17(12-19(18)27-2)21(9-3-4-10-21)13-22-20(16)14-5-7-15(8-6-14)23(24)25/h5-8,11-12,20,22H,3-4,9-10,13H2,1-2H3/p+1/t20-/m1/s1
InChIKeyKVEIQKZBFJMKFL-HXUWFJFHSA-O
MW369.44 g/mol
LogP3.09
Rot. Bonds4

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

(1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] (PubChem CID 6966447) has the molecular formula C21H25N2O4+ and a molecular weight of 369.44 g/mol. Its IUPAC name is (1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane].

Molecular Properties

Compound Name(1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
PubChem CID6966447
Molecular FormulaC21H25N2O4+
Molecular Weight369.44 g/mol
Exact Mass369.18
IUPAC Name(1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
SMILESCOc1cc2c(cc1OC)C1(CCCC1)C[NH2+][C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O4/c1-26-18-11-16-17(12-19(18)27-2)21(9-3-4-10-21)13-22-20(16)14-5-7-15(8-6-14)23(24)25/h5-8,11-12,20,22H,3-4,9-10,13H2,1-2H3/p+1/t20-/m1/s1
InChIKeyKVEIQKZBFJMKFL-HXUWFJFHSA-O
XLogP3.09
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-nitrobenzoyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-1-carboxamide
CID 46734189
6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]
CID 23734961
(1S)-6,7-dimethoxy-1-methylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]
CID 749901
1-(2-methoxy-5-nitrophenyl)adamantane
CID 5305343
1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246
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
methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate
CID 138974455
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol
CID 101436281
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 99770218

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]?
The IUPAC name of (1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] (CID 6966447) is (1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane].
What is the SMILES notation for (1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]?
The canonical SMILES for (1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] is COc1cc2c(cc1OC)C1(CCCC1)C[NH2+][C@@H]2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]?
The InChIKey is KVEIQKZBFJMKFL-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H24N2O4/c1-26-18-11-16-17(12-19(18)27-2)21(9-3-4-10-21)13-22-20(16)14-5-7-15(8-6-14)23(24)25/h5-8,11-12,20,22H,3-4,9-10,13H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of (1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]?
(1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] has a molecular weight of 369.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] is sourced from PubChem (CID 6966447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).