[4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate

C25H32N4O3 — CID 90645435

IUPAC[4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate
SMILESCCNC(=O)OC1CCC(CNc2nn(C)c3cccc(OC)c23)(c2ccccc2)CC1
InChIInChI=1S/C25H32N4O3/c1-4-26-24(30)32-19-13-15-25(16-14-19,18-9-6-5-7-10-18)17-27-23-22-20(29(2)28-23)11-8-12-21(22)31-3/h5-12,19H,4,13-17H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyAYMVSAPTKYQTRO-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.62
Rot. Bonds7

About [4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate

[4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate (PubChem CID 90645435) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is [4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate.

Molecular Properties

Compound Name[4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate
PubChem CID90645435
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name[4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate
SMILESCCNC(=O)OC1CCC(CNc2nn(C)c3cccc(OC)c23)(c2ccccc2)CC1
InChIInChI=1S/C25H32N4O3/c1-4-26-24(30)32-19-13-15-25(16-14-19,18-9-6-5-7-10-18)17-27-23-22-20(29(2)28-23)11-8-12-21(22)31-3/h5-12,19H,4,13-17H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyAYMVSAPTKYQTRO-UHFFFAOYSA-N
XLogP4.62
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate?
The IUPAC name of [4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate (CID 90645435) is [4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate.
What is the SMILES notation for [4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate?
The canonical SMILES for [4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate is CCNC(=O)OC1CCC(CNc2nn(C)c3cccc(OC)c23)(c2ccccc2)CC1.
What is the InChIKey of [4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate?
The InChIKey is AYMVSAPTKYQTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-26-24(30)32-19-13-15-25(16-14-19,18-9-6-5-7-10-18)17-27-23-22-20(29(2)28-23)11-8-12-21(22)31-3/h5-12,19H,4,13-17H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of [4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate?
[4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate has a molecular weight of 436.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-methoxy-1-methylindazol-3-yl)amino]methyl]-4-phenylcyclohexyl] N-ethylcarbamate is sourced from PubChem (CID 90645435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).