6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline

C34H36N4O6 — CID 160987946

IUPAC6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(Cc1ccc([N+](=O)[O-])cc1)C2.COc1ccc2c(c1)CN(Cc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/2C17H18N2O3/c1-22-17-7-4-15-12-18(9-8-14(15)10-17)11-13-2-5-16(6-3-13)19(20)21;1-22-17-7-4-14-8-9-18(12-15(14)10-17)11-13-2-5-16(6-3-13)19(20)21/h2*2-7,10H,8-9,11-12H2,1H3
InChIKeyTUFNBDRTKYTHFG-UHFFFAOYSA-N
MW596.68 g/mol
LogP6.32
Rot. Bonds8

About 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline

6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 160987946) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID160987946
Molecular FormulaC34H36N4O6
Molecular Weight596.68 g/mol
Exact Mass596.26
IUPAC Name6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(Cc1ccc([N+](=O)[O-])cc1)C2.COc1ccc2c(c1)CN(Cc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/2C17H18N2O3/c1-22-17-7-4-15-12-18(9-8-14(15)10-17)11-13-2-5-16(6-3-13)19(20)21;1-22-17-7-4-14-8-9-18(12-15(14)10-17)11-13-2-5-16(6-3-13)19(20)21/h2*2-7,10H,8-9,11-12H2,1H3
InChIKeyTUFNBDRTKYTHFG-UHFFFAOYSA-N
XLogP6.32
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-6-nitro-3,4-dihydro-1H-isoquinoline
CID 10547737
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one
CID 177332580
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 15690617
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 76870344
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 18176535
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 160987946) is 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(Cc1ccc([N+](=O)[O-])cc1)C2.COc1ccc2c(c1)CN(Cc1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is TUFNBDRTKYTHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N2O3/c1-22-17-7-4-15-12-18(9-8-14(15)10-17)11-13-2-5-16(6-3-13)19(20)21;1-22-17-7-4-14-8-9-18(12-15(14)10-17)11-13-2-5-16(6-3-13)19(20)21/h2*2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 596.68 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 160987946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).