ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate

C23H33N5O2 — CID 78318255

IUPACethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3-c3ccnn3C)CC2)CC1
InChIInChI=1S/C23H33N5O2/c1-3-30-23(29)28-14-5-6-19(11-17-28)27-15-9-18(10-16-27)20-7-4-12-24-22(20)21-8-13-25-26(21)2/h4,7-8,12-13,18-19H,3,5-6,9-11,14-17H2,1-2H3
InChIKeyVOZAGAKXKFGDCL-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.67
Rot. Bonds4

About ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318255) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318255
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Nameethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3-c3ccnn3C)CC2)CC1
InChIInChI=1S/C23H33N5O2/c1-3-30-23(29)28-14-5-6-19(11-17-28)27-15-9-18(10-16-27)20-7-4-12-24-22(20)21-8-13-25-26(21)2/h4,7-8,12-13,18-19H,3,5-6,9-11,14-17H2,1-2H3
InChIKeyVOZAGAKXKFGDCL-UHFFFAOYSA-N
XLogP3.67
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318452
ethyl 4-[4-[2-(fluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
CID 118604292
ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate
CID 78318381
ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318147
ethyl 4-[4-(3-methoxy-4-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78319058
ethyl 4-(4-naphthalen-1-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 24770902
ethyl 4-[4-(4-methoxypyridazin-3-yl)piperidin-1-yl]azepane-1-carboxylate
CID 78318316
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 78318934
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118
ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123856999

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (CID 78318255) is ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cccnc3-c3ccnn3C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is VOZAGAKXKFGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-3-30-23(29)28-14-5-6-19(11-17-28)27-15-9-18(10-16-27)20-7-4-12-24-22(20)21-8-13-25-26(21)2/h4,7-8,12-13,18-19H,3,5-6,9-11,14-17H2,1-2H3.
What are the key properties of ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).