2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid

C98H135N15O10S — CID 159995115

IUPAC2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid
SMILESC=C(N)CN1CCCc2cc(C(C)C)ccc21.C=C(O)C1=CC2C(C=C1)C(C(C)C)=NN2C.C=C(O)c1cc(C(C)C)c2cnn(C)c2c1.C=C(O)c1cc(C(C)C)cc2[nH]ncc12.C=S(=O)(C1CC1)N1CCN(c2cc(C(=O)O)cc(CC(C)C)n2)CC1.CC(=O)C1=CC2C(C=C1)C(C(C)C)=NN2CCN1CCOCC1.CC(C)c1cc(C(=O)O)ccn1
InChIInChI=1S/C18H27N3O3S.C18H27N3O2.C15H22N2.C13H16N2O.C13H18N2O.C12H14N2O.C9H11NO2/c1-13(2)10-15-11-14(18(22)23)12-17(19-15)20-6-8-21(9-7-20)25(3,24)16-4-5-16;1-13(2)18-16-5-4-15(14(3)22)12-17(16)21(19-18)7-6-20-8-10-23-11-9-20;1-11(2)13-6-7-15-14(9-13)5-4-8-17(15)10-12(3)16;1-8(2)11-5-10(9(3)16)6-13-12(11)7-14-15(13)4;1-8(2)13-11-6-5-10(9(3)16)7-12(11)15(4)14-13;1-7(2)9-4-10(8(3)15)11-6-13-14-12(11)5-9;1-6(2)8-5-7(9(11)12)3-4-10-8/h11-13,16H,3-10H2,1-2H3,(H,22,23);4-5,12-13,16-17H,6-11H2,1-3H3;6-7,9,11H,3-5,8,10,16H2,1-2H3;5-8,16H,3H2,1-2,4H3;5-8,11-12,16H,3H2,1-2,4H3;4-7,15H,3H2,1-2H3,(H,13,14);3-6H,1-2H3,(H,11,12)
InChIKeyOHLFZVKMIDYYSC-UHFFFAOYSA-N
MW1715.32 g/mol
LogP17.49
Rot. Bonds22

About 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid

2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid (PubChem CID 159995115) has the molecular formula C98H135N15O10S and a molecular weight of 1715.32 g/mol. Its IUPAC name is 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid
PubChem CID159995115
Molecular FormulaC98H135N15O10S
Molecular Weight1715.32 g/mol
Exact Mass1714.02
IUPAC Name2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid
SMILESC=C(N)CN1CCCc2cc(C(C)C)ccc21.C=C(O)C1=CC2C(C=C1)C(C(C)C)=NN2C.C=C(O)c1cc(C(C)C)c2cnn(C)c2c1.C=C(O)c1cc(C(C)C)cc2[nH]ncc12.C=S(=O)(C1CC1)N1CCN(c2cc(C(=O)O)cc(CC(C)C)n2)CC1.CC(=O)C1=CC2C(C=C1)C(C(C)C)=NN2CCN1CCOCC1.CC(C)c1cc(C(=O)O)ccn1
InChIInChI=1S/C18H27N3O3S.C18H27N3O2.C15H22N2.C13H16N2O.C13H18N2O.C12H14N2O.C9H11NO2/c1-13(2)10-15-11-14(18(22)23)12-17(19-15)20-6-8-21(9-7-20)25(3,24)16-4-5-16;1-13(2)18-16-5-4-15(14(3)22)12-17(16)21(19-18)7-6-20-8-10-23-11-9-20;1-11(2)13-6-7-15-14(9-13)5-4-8-17(15)10-12(3)16;1-8(2)11-5-10(9(3)16)6-13-12(11)7-14-15(13)4;1-8(2)13-11-6-5-10(9(3)16)7-12(11)15(4)14-13;1-7(2)9-4-10(8(3)15)11-6-13-14-12(11)5-9;1-6(2)8-5-7(9(11)12)3-4-10-8/h11-13,16H,3-10H2,1-2H3,(H,22,23);4-5,12-13,16-17H,6-11H2,1-3H3;6-7,9,11H,3-5,8,10,16H2,1-2H3;5-8,16H,3H2,1-2,4H3;5-8,11-12,16H,3H2,1-2,4H3;4-7,15H,3H2,1-2H3,(H,13,14);3-6H,1-2H3,(H,11,12)
InChIKeyOHLFZVKMIDYYSC-UHFFFAOYSA-N
XLogP17.49
TPSA321.12 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001715.32
LogP ≤ 517.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid with MolForge

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Related Compounds

4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2-fluorobenzoic acid;1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-2-yl]acetic acid;4-[4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]phenyl]sulfonylbutanoic acid;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-2-yl]acetate;ethyl 3-[[4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]phenyl]methylsulfonyl]propanoate;methyl 3-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-2H-indazol-3-yl]propanoate
CID 159866549

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid (CID 159995115) is 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid is C=C(N)CN1CCCc2cc(C(C)C)ccc21.C=C(O)C1=CC2C(C=C1)C(C(C)C)=NN2C.C=C(O)c1cc(C(C)C)c2cnn(C)c2c1.C=C(O)c1cc(C(C)C)cc2[nH]ncc12.C=S(=O)(C1CC1)N1CCN(c2cc(C(=O)O)cc(CC(C)C)n2)CC1.CC(=O)C1=CC2C(C=C1)C(C(C)C)=NN2CCN1CCOCC1.CC(C)c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid?
The InChIKey is OHLFZVKMIDYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.C18H27N3O2.C15H22N2.C13H16N2O.C13H18N2O.C12H14N2O.C9H11NO2/c1-13(2)10-15-11-14(18(22)23)12-17(19-15)20-6-8-21(9-7-20)25(3,24)16-4-5-16;1-13(2)18-16-5-4-15(14(3)22)12-17(16)21(19-18)7-6-20-8-10-23-11-9-20;1-11(2)13-6-7-15-14(9-13)5-4-8-17(15)10-12(3)16;1-8(2)11-5-10(9(3)16)6-13-12(11)7-14-15(13)4;1-8(2)13-11-6-5-10(9(3)16)7-12(11)15(4)14-13;1-7(2)9-4-10(8(3)15)11-6-13-14-12(11)5-9;1-6(2)8-5-7(9(11)12)3-4-10-8/h11-13,16H,3-10H2,1-2H3,(H,22,23);4-5,12-13,16-17H,6-11H2,1-3H3;6-7,9,11H,3-5,8,10,16H2,1-2H3;5-8,16H,3H2,1-2,4H3;5-8,11-12,16H,3H2,1-2,4H3;4-7,15H,3H2,1-2H3,(H,13,14);3-6H,1-2H3,(H,11,12).
What are the key properties of 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid?
2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid has a molecular weight of 1715.32 g/mol, XLogP of 17.49, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-(1-methyl-3-propan-2-yl-3a,7a-dihydroindazol-6-yl)ethenol;1-(1-methyl-4-propan-2-ylindazol-6-yl)ethenol;1-[1-(2-morpholin-4-ylethyl)-3-propan-2-yl-3a,7a-dihydroindazol-6-yl]ethanone;3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)prop-1-en-2-amine;1-(6-propan-2-yl-1H-indazol-4-yl)ethenol;2-propan-2-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 159995115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).