1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol

C23H30N4O5S — CID 55627077

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H30N4O5S/c28-20(17-25-13-10-18-6-2-3-7-19(18)16-25)15-24-22-9-8-21(14-23(22)27(29)30)33(31,32)26-11-4-1-5-12-26/h2-3,6-9,14,20,24,28H,1,4-5,10-13,15-17H2
InChIKeyRQTSFHGEHVXBNG-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.60
Rot. Bonds8

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol (PubChem CID 55627077) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol
PubChem CID55627077
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H30N4O5S/c28-20(17-25-13-10-18-6-2-3-7-19(18)16-25)15-24-22-9-8-21(14-23(22)27(29)30)33(31,32)26-11-4-1-5-12-26/h2-3,6-9,14,20,24,28H,1,4-5,10-13,15-17H2
InChIKeyRQTSFHGEHVXBNG-UHFFFAOYSA-N
XLogP2.60
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol
CID 133351262
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol (CID 55627077) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol?
The InChIKey is RQTSFHGEHVXBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c28-20(17-25-13-10-18-6-2-3-7-19(18)16-25)15-24-22-9-8-21(14-23(22)27(29)30)33(31,32)26-11-4-1-5-12-26/h2-3,6-9,14,20,24,28H,1,4-5,10-13,15-17H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol has a molecular weight of 474.58 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol is sourced from PubChem (CID 55627077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).