1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone

C28H28N4O4 — CID 140911784

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone
SMILESO=C(COc1cccnc1-c1ccc2[nH]ncc2c1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H28N4O4/c33-27(17-34-25-2-1-11-29-28(25)21-6-7-23-22(15-21)16-30-31-23)32-12-9-19(10-13-32)3-4-20-5-8-24-26(14-20)36-18-35-24/h1-2,5-8,11,14-16,19H,3-4,9-10,12-13,17-18H2,(H,30,31)
InChIKeyVWMNKQNPGLKEMB-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.60
Rot. Bonds7

About 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone

1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone (PubChem CID 140911784) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone
PubChem CID140911784
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone
SMILESO=C(COc1cccnc1-c1ccc2[nH]ncc2c1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H28N4O4/c33-27(17-34-25-2-1-11-29-28(25)21-6-7-23-22(15-21)16-30-31-23)32-12-9-19(10-13-32)3-4-20-5-8-24-26(14-20)36-18-35-24/h1-2,5-8,11,14-16,19H,3-4,9-10,12-13,17-18H2,(H,30,31)
InChIKeyVWMNKQNPGLKEMB-UHFFFAOYSA-N
XLogP4.60
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-{5-[(2S)-2-amino-3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731509
5-{5-[(2S)-2-amino-3-(2H-1,3-benzodioxol-5-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16732418
5-{5-[(2S)-2-amino-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16732419
5-{5-[(2S)-2-amino-3-[3-(piperidin-4-ylmethoxy)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731663
5-{5-[(2S)-2-amino-3-{3-[(1-methylpiperidin-4-yl)methoxy]phenyl}propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731664
4-(2-{3-[(2S)-2-amino-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propyl]phenoxy}ethyl)morpholine
CID 16731671
5-{5-[(2S)-2-amino-3-{3-[2-(piperidin-4-yl)ethoxy]phenyl}propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16732420
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(1H-indazol-5-yl)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 137657193
4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)morpholine-2-carboxamide
CID 56941940
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 134230917
2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137312860
2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 137313216

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone (CID 140911784) is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone is O=C(COc1cccnc1-c1ccc2[nH]ncc2c1)N1CCC(CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone?
The InChIKey is VWMNKQNPGLKEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c33-27(17-34-25-2-1-11-29-28(25)21-6-7-23-22(15-21)16-30-31-23)32-12-9-19(10-13-32)3-4-20-5-8-24-26(14-20)36-18-35-24/h1-2,5-8,11,14-16,19H,3-4,9-10,12-13,17-18H2,(H,30,31).
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone?
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone has a molecular weight of 484.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[[2-(1H-indazol-5-yl)-3-pyridinyl]oxy]ethanone is sourced from PubChem (CID 140911784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).