[1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate

C18H25N5O2 — CID 122198060

IUPAC[1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)C2)nc1
InChIInChI=1S/C18H25N5O2/c1-14(2)21-8-10-22(11-9-21)18(24)25-16-6-7-23(13-16)17-5-4-15(19-3)12-20-17/h4-5,12,14,16H,6-11,13H2,1-2H3
InChIKeyTUUSBZUKUHQKJI-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.37
Rot. Bonds3

About [1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate

[1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 122198060) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID122198060
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)C2)nc1
InChIInChI=1S/C18H25N5O2/c1-14(2)21-8-10-22(11-9-21)18(24)25-16-6-7-23(13-16)17-5-4-15(19-3)12-20-17/h4-5,12,14,16H,6-11,13H2,1-2H3
InChIKeyTUUSBZUKUHQKJI-UHFFFAOYSA-N
XLogP2.37
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 122198060) is [1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate is [C-]#[N+]c1ccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)C2)nc1.
What is the InChIKey of [1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is TUUSBZUKUHQKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-14(2)21-8-10-22(11-9-21)18(24)25-16-6-7-23(13-16)17-5-4-15(19-3)12-20-17/h4-5,12,14,16H,6-11,13H2,1-2H3.
What are the key properties of [1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-isocyano-2-pyridinyl)pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 122198060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).