3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid

C25H29N3O4 — CID 70128670

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc(CN2CCC(CCc3[nH]nc4ccccc34)CC2)cc1
InChIInChI=1S/C21H25N3.C4H4O4/c1-2-6-18(7-3-1)16-24-14-12-17(13-15-24)10-11-21-19-8-4-5-9-20(19)22-23-21;5-3(6)1-2-4(7)8/h1-9,17H,10-16H2,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMLHPOLXBTLHFGW-BTJKTKAUSA-N
MW435.52 g/mol
LogP4.12
Rot. Bonds7

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid

3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid (PubChem CID 70128670) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid
PubChem CID70128670
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc(CN2CCC(CCc3[nH]nc4ccccc34)CC2)cc1
InChIInChI=1S/C21H25N3.C4H4O4/c1-2-6-18(7-3-1)16-24-14-12-17(13-15-24)10-11-21-19-8-4-5-9-20(19)22-23-21;5-3(6)1-2-4(7)8/h1-9,17H,10-16H2,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMLHPOLXBTLHFGW-BTJKTKAUSA-N
XLogP4.12
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-benzylpiperazin-1-yl)methyl]-2H-indazole
CID 23194192
4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
CID 67812960
1-(4-aminopiperidin-1-yl)-2-(2H-indazol-3-yl)ethanone
CID 119375250
1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
CID 20840171
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
CID 19390935
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 15872236
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 119646692
3-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-2H-indazole
CID 70693471
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
3-(2H-indazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 166259361
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
CID 67703873
3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 70129743

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid (CID 70128670) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.c1ccc(CN2CCC(CCc3[nH]nc4ccccc34)CC2)cc1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid?
The InChIKey is MLHPOLXBTLHFGW-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H25N3.C4H4O4/c1-2-6-18(7-3-1)16-24-14-12-17(13-15-24)10-11-21-19-8-4-5-9-20(19)22-23-21;5-3(6)1-2-4(7)8/h1-9,17H,10-16H2,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid has a molecular weight of 435.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70128670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).