tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate

C17H29N5O4 — CID 55859612

IUPACtert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C17H29N5O4/c1-12(19-15(24)26-17(2,3)4)14(23)18-9-7-11-22-16(25)21-10-6-5-8-13(21)20-22/h12H,5-11H2,1-4H3,(H,18,23)(H,19,24)
InChIKeyUJSVRQBOTPVDOY-UHFFFAOYSA-N
MW367.45 g/mol
LogP0.80
Rot. Bonds6

About tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate (PubChem CID 55859612) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate
PubChem CID55859612
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC Nametert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C17H29N5O4/c1-12(19-15(24)26-17(2,3)4)14(23)18-9-7-11-22-16(25)21-10-6-5-8-13(21)20-22/h12H,5-11H2,1-4H3,(H,18,23)(H,19,24)
InChIKeyUJSVRQBOTPVDOY-UHFFFAOYSA-N
XLogP0.80
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate (CID 55859612) is tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate?
The InChIKey is UJSVRQBOTPVDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O4/c1-12(19-15(24)26-17(2,3)4)14(23)18-9-7-11-22-16(25)21-10-6-5-8-13(21)20-22/h12H,5-11H2,1-4H3,(H,18,23)(H,19,24).
What are the key properties of tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate has a molecular weight of 367.45 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate is sourced from PubChem (CID 55859612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).