(1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline

C24H25N3O5S — CID 134913479

IUPAC(1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](C[S@@](=O)c1ccccc1[N+](=O)[O-])N(Cc1ccccn1)CC2
InChIInChI=1S/C24H25N3O5S/c1-31-22-13-17-10-12-26(15-18-7-5-6-11-25-18)21(19(17)14-23(22)32-2)16-33(30)24-9-4-3-8-20(24)27(28)29/h3-9,11,13-14,21H,10,12,15-16H2,1-2H3/t21-,33+/m0/s1
InChIKeyIVZIRIOWNVFEDD-AUSOSSAASA-N
MW467.55 g/mol
LogP3.91
Rot. Bonds8

About (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline

(1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 134913479) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID134913479
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name(1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](C[S@@](=O)c1ccccc1[N+](=O)[O-])N(Cc1ccccn1)CC2
InChIInChI=1S/C24H25N3O5S/c1-31-22-13-17-10-12-26(15-18-7-5-6-11-25-18)21(19(17)14-23(22)32-2)16-33(30)24-9-4-3-8-20(24)27(28)29/h3-9,11,13-14,21H,10,12,15-16H2,1-2H3/t21-,33+/m0/s1
InChIKeyIVZIRIOWNVFEDD-AUSOSSAASA-N
XLogP3.91
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(1S)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]butanoate
CID 134913282
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 53391190
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-nitrophenoxy)ethanone
CID 26900229
6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 53390923
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone
CID 4103265
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 73292715
1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 174576504
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8847361
2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione
CID 43001031
6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 53390918

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 134913479) is (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@H](C[S@@](=O)c1ccccc1[N+](=O)[O-])N(Cc1ccccn1)CC2.
What is the InChIKey of (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is IVZIRIOWNVFEDD-AUSOSSAASA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-31-22-13-17-10-12-26(15-18-7-5-6-11-25-18)21(19(17)14-23(22)32-2)16-33(30)24-9-4-3-8-20(24)27(28)29/h3-9,11,13-14,21H,10,12,15-16H2,1-2H3/t21-,33+/m0/s1.
What are the key properties of (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline?
(1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 467.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-dimethoxy-1-[[(R)-(2-nitrophenyl)sulfinyl]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134913479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).