(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline

C19H22N2O4 — CID 125474157

IUPAC(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](C[N+](=O)[O-])N(Cc1ccccc1)CC2
InChIInChI=1S/C19H22N2O4/c1-24-18-10-15-8-9-20(12-14-6-4-3-5-7-14)17(13-21(22)23)16(15)11-19(18)25-2/h3-7,10-11,17H,8-9,12-13H2,1-2H3/t17-/m0/s1
InChIKeyGNDPILCPDHSZEJ-KRWDZBQOSA-N
MW342.40 g/mol
LogP3.08
Rot. Bonds6

About (1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline

(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 125474157) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID125474157
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](C[N+](=O)[O-])N(Cc1ccccc1)CC2
InChIInChI=1S/C19H22N2O4/c1-24-18-10-15-8-9-20(12-14-6-4-3-5-7-14)17(13-21(22)23)16(15)11-19(18)25-2/h3-7,10-11,17H,8-9,12-13H2,1-2H3/t17-/m0/s1
InChIKeyGNDPILCPDHSZEJ-KRWDZBQOSA-N
XLogP3.08
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
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

(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8847361
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148349
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148347
N-[[(1S)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148348
N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 93148289
N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148310
2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-2-phenylacetamide
CID 93151353
(1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 134913479
2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148317
N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide
CID 93151307

Frequently Asked Questions

What is the IUPAC name of (1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline (CID 125474157) is (1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@H](C[N+](=O)[O-])N(Cc1ccccc1)CC2.
What is the InChIKey of (1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is GNDPILCPDHSZEJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-24-18-10-15-8-9-20(12-14-6-4-3-5-7-14)17(13-21(22)23)16(15)11-19(18)25-2/h3-7,10-11,17H,8-9,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline?
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 342.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 125474157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).