ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate

C28H35N5O5 — CID 118256254

IUPACethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3cc(OC4CCOCC4)c4c(C)[nH]nc4c3)ccc2C(=O)NC)CC1
InChIInChI=1S/C28H35N5O5/c1-4-37-28(35)33-11-9-32(10-12-33)24-16-19(5-6-22(24)27(34)29-3)20-15-23-26(18(2)30-31-23)25(17-20)38-21-7-13-36-14-8-21/h5-6,15-17,21H,4,7-14H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyPCTNUHZVYZTVRW-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.73
Rot. Bonds6

About ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate

ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 118256254) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
PubChem CID118256254
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Nameethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3cc(OC4CCOCC4)c4c(C)[nH]nc4c3)ccc2C(=O)NC)CC1
InChIInChI=1S/C28H35N5O5/c1-4-37-28(35)33-11-9-32(10-12-33)24-16-19(5-6-22(24)27(34)29-3)20-15-23-26(18(2)30-31-23)25(17-20)38-21-7-13-36-14-8-21/h5-6,15-17,21H,4,7-14H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyPCTNUHZVYZTVRW-UHFFFAOYSA-N
XLogP3.73
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide
CID 118256211
tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
CID 118256276
ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate
CID 53382451
ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 86268370
ethyl 4-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014202
ethyl 4-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;oxolan-3-ol
CID 142563189
5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 144867204
ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate
CID 71236972
ethyl 4-(2-methoxy-5-methylanilino)piperidine-1-carboxylate
CID 43761080
tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate
CID 170380641
ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate
CID 169401626
2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71475507

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate (CID 118256254) is ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(-c3cc(OC4CCOCC4)c4c(C)[nH]nc4c3)ccc2C(=O)NC)CC1.
What is the InChIKey of ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is PCTNUHZVYZTVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-4-37-28(35)33-11-9-32(10-12-33)24-16-19(5-6-22(24)27(34)29-3)20-15-23-26(18(2)30-31-23)25(17-20)38-21-7-13-36-14-8-21/h5-6,15-17,21H,4,7-14H2,1-3H3,(H,29,34)(H,30,31).
What are the key properties of ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate?
ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118256254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).