[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone

C30H33N3O8S — CID 3275213

IUPAC[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC2
InChIInChI=1S/C30H33N3O8S/c1-39-28-18-22-14-17-32(30(34)21-6-12-25(13-7-21)42(37,38)31-15-4-3-5-16-31)27(26(22)19-29(28)40-2)20-41-24-10-8-23(9-11-24)33(35)36/h6-13,18-19,27H,3-5,14-17,20H2,1-2H3
InChIKeyDSBYCHJITJWABV-UHFFFAOYSA-N
MW595.67 g/mol
LogP4.61
Rot. Bonds9

About [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone

[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 3275213) has the molecular formula C30H33N3O8S and a molecular weight of 595.67 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID3275213
Molecular FormulaC30H33N3O8S
Molecular Weight595.67 g/mol
Exact Mass595.20
IUPAC Name[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC2
InChIInChI=1S/C30H33N3O8S/c1-39-28-18-22-14-17-32(30(34)21-6-12-25(13-7-21)42(37,38)31-15-4-3-5-16-31)27(26(22)19-29(28)40-2)20-41-24-10-8-23(9-11-24)33(35)36/h6-13,18-19,27H,3-5,14-17,20H2,1-2H3
InChIKeyDSBYCHJITJWABV-UHFFFAOYSA-N
XLogP4.61
TPSA128.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.61
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'}

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Related Compounds

[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 3520212
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 5057081
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 3446039
(3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 3640760
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5085394
methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 92907240
(3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4063331
2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 27440896
[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5188043
3-chloro-1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948859
1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 3549910
(2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048802

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone (CID 3275213) is [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone is COc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC2.
What is the InChIKey of [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is DSBYCHJITJWABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O8S/c1-39-28-18-22-14-17-32(30(34)21-6-12-25(13-7-21)42(37,38)31-15-4-3-5-16-31)27(26(22)19-29(28)40-2)20-41-24-10-8-23(9-11-24)33(35)36/h6-13,18-19,27H,3-5,14-17,20H2,1-2H3.
What are the key properties of [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 595.67 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 3275213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).