[1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

C23H35N5O3 — CID 89494555

IUPAC[1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(=O)NC4CCC4)cn3)CC2)CC1
InChIInChI=1S/C23H35N5O3/c1-17(2)26-12-14-28(15-13-26)23(30)31-20-8-10-27(11-9-20)21-7-6-18(16-24-21)22(29)25-19-4-3-5-19/h6-7,16-17,19-20H,3-5,8-15H2,1-2H3,(H,25,29)
InChIKeyAUXPGOKPINWATC-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.50
Rot. Bonds5

About [1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

[1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 89494555) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is [1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID89494555
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name[1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(=O)NC4CCC4)cn3)CC2)CC1
InChIInChI=1S/C23H35N5O3/c1-17(2)26-12-14-28(15-13-26)23(30)31-20-8-10-27(11-9-20)21-7-6-18(16-24-21)22(29)25-19-4-3-5-19/h6-7,16-17,19-20H,3-5,8-15H2,1-2H3,(H,25,29)
InChIKeyAUXPGOKPINWATC-UHFFFAOYSA-N
XLogP2.50
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 89494555) is [1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(=O)NC4CCC4)cn3)CC2)CC1.
What is the InChIKey of [1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is AUXPGOKPINWATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-17(2)26-12-14-28(15-13-26)23(30)31-20-8-10-27(11-9-20)21-7-6-18(16-24-21)22(29)25-19-4-3-5-19/h6-7,16-17,19-20H,3-5,8-15H2,1-2H3,(H,25,29).
What are the key properties of [1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(cyclobutylcarbamoyl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 89494555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).