ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid

C24H38N4O5 — CID 156799215

IUPACethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid
SMILESCC.CNC(=O)CCC(C=O)c1nn(C)c2cc(N3CCC(CC(=O)O)CC3)ccc12.CO
InChIInChI=1S/C21H28N4O4.C2H6.CH4O/c1-22-19(27)6-3-15(13-26)21-17-5-4-16(12-18(17)24(2)23-21)25-9-7-14(8-10-25)11-20(28)29;2*1-2/h4-5,12-15H,3,6-11H2,1-2H3,(H,22,27)(H,28,29);1-2H3;2H,1H3
InChIKeyVGGHVHGWJHMXGB-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.71
Rot. Bonds8

About ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid

ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid (PubChem CID 156799215) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Nameethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid
PubChem CID156799215
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Nameethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid
SMILESCC.CNC(=O)CCC(C=O)c1nn(C)c2cc(N3CCC(CC(=O)O)CC3)ccc12.CO
InChIInChI=1S/C21H28N4O4.C2H6.CH4O/c1-22-19(27)6-3-15(13-26)21-17-5-4-16(12-18(17)24(2)23-21)25-9-7-14(8-10-25)11-20(28)29;2*1-2/h4-5,12-15H,3,6-11H2,1-2H3,(H,22,27)(H,28,29);1-2H3;2H,1H3
InChIKeyVGGHVHGWJHMXGB-UHFFFAOYSA-N
XLogP2.71
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-amino-1-methylindazol-3-yl)-N-methyl-5-oxopentanamide;ethane
CID 176947846
methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 178161043
2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetic acid
CID 156507226
2-[1-[1-methyl-3-[(3S)-2-oxopiperidin-3-yl]indazol-6-yl]piperidin-4-yl]acetic acid
CID 167308882
2-[1-[3-(methylamino)-3-oxopropyl]piperidin-4-yl]acetic acid
CID 79609077
3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine
CID 177020832
tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate
CID 171786679
tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane
CID 177318433
2-[1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]acetic acid
CID 119178061
2-[1-(4-chlorophenyl)piperidin-4-yl]acetic acid
CID 82298626
4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide
CID 178017661
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 66509632

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid?
The IUPAC name of ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid (CID 156799215) is ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid is CC.CNC(=O)CCC(C=O)c1nn(C)c2cc(N3CCC(CC(=O)O)CC3)ccc12.CO.
What is the InChIKey of ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid?
The InChIKey is VGGHVHGWJHMXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4.C2H6.CH4O/c1-22-19(27)6-3-15(13-26)21-17-5-4-16(12-18(17)24(2)23-21)25-9-7-14(8-10-25)11-20(28)29;2*1-2/h4-5,12-15H,3,6-11H2,1-2H3,(H,22,27)(H,28,29);1-2H3;2H,1H3.
What are the key properties of ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid?
ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid has a molecular weight of 462.59 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 156799215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).