2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol

C40H45N7O7S — CID 91401571

IUPAC2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol
SMILESCC1(C)CC(CO)c2cc(N=O)ccc2N1CCCO.COc1ccccc1Oc1cc2nc(-c3ccc(NS(=O)Oc4cc(C)ccc4C)cc3)[nH]n2n1
InChIInChI=1S/C25H23N5O4S.C15H22N2O3/c1-16-8-9-17(2)22(14-16)34-35(31)29-19-12-10-18(11-13-19)25-26-23-15-24(27-30(23)28-25)33-21-7-5-4-6-20(21)32-3;1-15(2)9-11(10-19)13-8-12(16-20)4-5-14(13)17(15)6-3-7-18/h4-15,29H,1-3H3,(H,26,28);4-5,8,11,18-19H,3,6-7,9-10H2,1-2H3
InChIKeyMSFIPQVZFYTUGN-UHFFFAOYSA-N
MW767.91 g/mol
LogP7.74
Rot. Bonds13

About 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol

2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol (PubChem CID 91401571) has the molecular formula C40H45N7O7S and a molecular weight of 767.91 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol
PubChem CID91401571
Molecular FormulaC40H45N7O7S
Molecular Weight767.91 g/mol
Exact Mass767.31
IUPAC Name2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol
SMILESCC1(C)CC(CO)c2cc(N=O)ccc2N1CCCO.COc1ccccc1Oc1cc2nc(-c3ccc(NS(=O)Oc4cc(C)ccc4C)cc3)[nH]n2n1
InChIInChI=1S/C25H23N5O4S.C15H22N2O3/c1-16-8-9-17(2)22(14-16)34-35(31)29-19-12-10-18(11-13-19)25-26-23-15-24(27-30(23)28-25)33-21-7-5-4-6-20(21)32-3;1-15(2)9-11(10-19)13-8-12(16-20)4-5-14(13)17(15)6-3-7-18/h4-15,29H,1-3H3,(H,26,28);4-5,8,11,18-19H,3,6-7,9-10H2,1-2H3
InChIKeyMSFIPQVZFYTUGN-UHFFFAOYSA-N
XLogP7.74
TPSA175.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.91
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol with MolForge

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Related Compounds

6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene
CID 91167413
2-methoxy-4-methyl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50862125
N-[5-(2,5-dimethylanilino)-2-pyridinyl]-2-(2-methoxyphenoxy)acetamide
CID 113032048
2-methoxy-N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 50863864
2-(3,4-dimethoxyphenyl)-N-[5-(2,5-dimethylanilino)-2-pyridinyl]acetamide
CID 113032044
1-[4-(hydroxymethyl)-2,2,7-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
CID 59090240
5-butyl-6-N-cyclopentyl-2-N-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758822
N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-2-carboxamide
CID 50863863
5-(2,5-dimethylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109192496
4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid
CID 58049194
N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
CID 5010652
N-[4-(2-methoxyphenyl)phenyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]acetamide
CID 95851482

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol?
The IUPAC name of 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol (CID 91401571) is 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol.
What is the SMILES notation for 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol?
The canonical SMILES for 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol is CC1(C)CC(CO)c2cc(N=O)ccc2N1CCCO.COc1ccccc1Oc1cc2nc(-c3ccc(NS(=O)Oc4cc(C)ccc4C)cc3)[nH]n2n1.
What is the InChIKey of 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol?
The InChIKey is MSFIPQVZFYTUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S.C15H22N2O3/c1-16-8-9-17(2)22(14-16)34-35(31)29-19-12-10-18(11-13-19)25-26-23-15-24(27-30(23)28-25)33-21-7-5-4-6-20(21)32-3;1-15(2)9-11(10-19)13-8-12(16-20)4-5-14(13)17(15)6-3-7-18/h4-15,29H,1-3H3,(H,26,28);4-5,8,11,18-19H,3,6-7,9-10H2,1-2H3.
What are the key properties of 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol?
2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol has a molecular weight of 767.91 g/mol, XLogP of 7.74, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol is sourced from PubChem (CID 91401571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).