[1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate

C18H27N5O3 — CID 89487601

IUPAC[1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(N)=O)nc3)C2)CC1
InChIInChI=1S/C18H27N5O3/c1-13(2)21-7-9-22(10-8-21)18(25)26-15-5-6-23(12-15)14-3-4-16(17(19)24)20-11-14/h3-4,11,13,15H,5-10,12H2,1-2H3,(H2,19,24)
InChIKeyCXSSICYZPPGXHR-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.92
Rot. Bonds4

About [1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate

[1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 89487601) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is [1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID89487601
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name[1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(N)=O)nc3)C2)CC1
InChIInChI=1S/C18H27N5O3/c1-13(2)21-7-9-22(10-8-21)18(25)26-15-5-6-23(12-15)14-3-4-16(17(19)24)20-11-14/h3-4,11,13,15H,5-10,12H2,1-2H3,(H2,19,24)
InChIKeyCXSSICYZPPGXHR-UHFFFAOYSA-N
XLogP0.92
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 89487601) is [1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)OC2CCN(c3ccc(C(N)=O)nc3)C2)CC1.
What is the InChIKey of [1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is CXSSICYZPPGXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-13(2)21-7-9-22(10-8-21)18(25)26-15-5-6-23(12-15)14-3-4-16(17(19)24)20-11-14/h3-4,11,13,15H,5-10,12H2,1-2H3,(H2,19,24).
What are the key properties of [1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-carbamoyl-3-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 89487601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).