[1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate

C21H30N4O4 — CID 89487516

IUPAC[1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
SMILESCOC(=O)c1cccc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)n1
InChIInChI=1S/C21H30N4O4/c1-28-20(26)18-6-3-7-19(22-18)24-10-8-17(9-11-24)29-21(27)25-14-12-23(13-15-25)16-4-2-5-16/h3,6-7,16-17H,2,4-5,8-15H2,1H3
InChIKeyYDAOSFAJGZAAAJ-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.14
Rot. Bonds4

About [1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate

[1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate (PubChem CID 89487516) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is [1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
PubChem CID89487516
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name[1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
SMILESCOC(=O)c1cccc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)n1
InChIInChI=1S/C21H30N4O4/c1-28-20(26)18-6-3-7-19(22-18)24-10-8-17(9-11-24)29-21(27)25-14-12-23(13-15-25)16-4-2-5-16/h3,6-7,16-17H,2,4-5,8-15H2,1H3
InChIKeyYDAOSFAJGZAAAJ-UHFFFAOYSA-N
XLogP2.14
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The IUPAC name of [1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate (CID 89487516) is [1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The canonical SMILES for [1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate is COC(=O)c1cccc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)n1.
What is the InChIKey of [1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
The InChIKey is YDAOSFAJGZAAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-28-20(26)18-6-3-7-19(22-18)24-10-8-17(9-11-24)29-21(27)25-14-12-23(13-15-25)16-4-2-5-16/h3,6-7,16-17H,2,4-5,8-15H2,1H3.
What are the key properties of [1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate?
[1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate is sourced from PubChem (CID 89487516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).