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

C23H33N5O2 — CID 78318380

IUPACethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3-c3cnn(C)c3)CC2)CC1
InChIInChI=1S/C23H33N5O2/c1-3-30-23(29)28-12-5-6-20(10-15-28)27-13-8-18(9-14-27)21-7-4-11-24-22(21)19-16-25-26(2)17-19/h4,7,11,16-18,20H,3,5-6,8-10,12-15H2,1-2H3
InChIKeyZSQMTLNYPRVOGJ-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.67
Rot. Bonds4

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

ethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318380) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318380
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Nameethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3-c3cnn(C)c3)CC2)CC1
InChIInChI=1S/C23H33N5O2/c1-3-30-23(29)28-12-5-6-20(10-15-28)27-13-8-18(9-14-27)21-7-4-11-24-22(21)19-16-25-26(2)17-19/h4,7,11,16-18,20H,3,5-6,8-10,12-15H2,1-2H3
InChIKeyZSQMTLNYPRVOGJ-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (CID 78318380) is ethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cccnc3-c3cnn(C)c3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is ZSQMTLNYPRVOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-3-30-23(29)28-12-5-6-20(10-15-28)27-13-8-18(9-14-27)21-7-4-11-24-22(21)19-16-25-26(2)17-19/h4,7,11,16-18,20H,3,5-6,8-10,12-15H2,1-2H3.
What are the key properties of ethyl 4-[4-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[2-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).