(E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one

C28H39N3O5 — CID 161493862

IUPAC(E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one
SMILESCC(C)n1cc2cccc(C(=O)CCC3CCN(C4CCCCC4)CC3)c2n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H35N3O.C4H4O4/c1-18(2)27-17-20-7-6-10-22(24(20)25-27)23(28)12-11-19-13-15-26(16-14-19)21-8-4-3-5-9-21;5-3(6)1-2-4(7)8/h6-7,10,17-19,21H,3-5,8-9,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCRSYFAPBXNVQKE-WLHGVMLRSA-N
MW497.64 g/mol
LogP5.34
Rot. Bonds8

About (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one

(E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one (PubChem CID 161493862) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one
PubChem CID161493862
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Name(E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one
SMILESCC(C)n1cc2cccc(C(=O)CCC3CCN(C4CCCCC4)CC3)c2n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H35N3O.C4H4O4/c1-18(2)27-17-20-7-6-10-22(24(20)25-27)23(28)12-11-19-13-15-26(16-14-19)21-8-4-3-5-9-21;5-3(6)1-2-4(7)8/h6-7,10,17-19,21H,3-5,8-9,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCRSYFAPBXNVQKE-WLHGVMLRSA-N
XLogP5.34
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(1-cyclohexylpiperidin-4-yl)methyl]-2-propan-2-ylindazole-7-carboxamide
CID 118166413
N-[(1-cyclobutylpiperidin-4-yl)methyl]-2-propan-2-ylindazole-7-carboxamide
CID 118166352
3-[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one
CID 160829370
3-cyclopentyl-1-quinoxalin-5-ylpropan-1-one
CID 114192891
3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one
CID 114970896
2-propan-2-ylindazol-7-ol
CID 84717779
3-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]propanoic acid
CID 64772396
N-[[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-propan-2-ylindazole-7-carboxamide
CID 118166437
3-cyclopentyl-1-(2,3-dimethylphenyl)propan-1-one
CID 114970182
3-(1-cyclohexylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide
CID 29022201
3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-(1H-indol-3-yl)propan-1-one;ethane
CID 90983574
3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]propanoic acid
CID 65059979

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one?
The IUPAC name of (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one (CID 161493862) is (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one is CC(C)n1cc2cccc(C(=O)CCC3CCN(C4CCCCC4)CC3)c2n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one?
The InChIKey is CRSYFAPBXNVQKE-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H35N3O.C4H4O4/c1-18(2)27-17-20-7-6-10-22(24(20)25-27)23(28)12-11-19-13-15-26(16-14-19)21-8-4-3-5-9-21;5-3(6)1-2-4(7)8/h6-7,10,17-19,21H,3-5,8-9,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one?
(E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one has a molecular weight of 497.64 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(1-cyclohexylpiperidin-4-yl)-1-(2-propan-2-ylindazol-7-yl)propan-1-one is sourced from PubChem (CID 161493862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).