(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline

C17H18N2O4 — CID 761155

IUPAC(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1[N+](=O)[O-])NCC2
InChIInChI=1S/C17H18N2O4/c1-22-15-9-11-7-8-18-17(13(11)10-16(15)23-2)12-5-3-4-6-14(12)19(20)21/h3-6,9-10,17-18H,7-8H2,1-2H3/t17-/m1/s1
InChIKeySGYIDBQQWKZULO-QGZVFWFLSA-N
MW314.34 g/mol
LogP2.85
Rot. Bonds4

About (1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline

(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 761155) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID761155
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1[N+](=O)[O-])NCC2
InChIInChI=1S/C17H18N2O4/c1-22-15-9-11-7-8-18-17(13(11)10-16(15)23-2)12-5-3-4-6-14(12)19(20)21/h3-6,9-10,17-18H,7-8H2,1-2H3/t17-/m1/s1
InChIKeySGYIDBQQWKZULO-QGZVFWFLSA-N
XLogP2.85
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.85
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

1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
CID 3091754
1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3261795
(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624
6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]
CID 23734961
1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4037737
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
6-methoxy-7-phenylmethoxy-1-(2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4026358
N-[2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 10717871
1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3969108
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)naphthalene-1-carboxylate
CID 134834052
(1R)-6,7-dimethoxy-1-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 745498

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline (CID 761155) is (1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)[C@@H](c1ccccc1[N+](=O)[O-])NCC2.
What is the InChIKey of (1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SGYIDBQQWKZULO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-22-15-9-11-7-8-18-17(13(11)10-16(15)23-2)12-5-3-4-6-14(12)19(20)21/h3-6,9-10,17-18H,7-8H2,1-2H3/t17-/m1/s1.
What are the key properties of (1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline?
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 314.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 761155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).