N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide

C17H29N5O2 — CID 45210105

IUPACN-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
SMILESCC(C)CN1CCc2nnc(CCNC(=O)C3CCCO3)n2CC1
InChIInChI=1S/C17H29N5O2/c1-13(2)12-21-8-6-16-20-19-15(22(16)10-9-21)5-7-18-17(23)14-4-3-11-24-14/h13-14H,3-12H2,1-2H3,(H,18,23)
InChIKeyYJXROTMCGLFGEB-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.63
Rot. Bonds6

About N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide

N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide (PubChem CID 45210105) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
PubChem CID45210105
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC NameN-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
SMILESCC(C)CN1CCc2nnc(CCNC(=O)C3CCCO3)n2CC1
InChIInChI=1S/C17H29N5O2/c1-13(2)12-21-8-6-16-20-19-15(22(16)10-9-21)5-7-18-17(23)14-4-3-11-24-14/h13-14H,3-12H2,1-2H3,(H,18,23)
InChIKeyYJXROTMCGLFGEB-UHFFFAOYSA-N
XLogP0.63
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
The IUPAC name of N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide (CID 45210105) is N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
The canonical SMILES for N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide is CC(C)CN1CCc2nnc(CCNC(=O)C3CCCO3)n2CC1.
What is the InChIKey of N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
The InChIKey is YJXROTMCGLFGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-13(2)12-21-8-6-16-20-19-15(22(16)10-9-21)5-7-18-17(23)14-4-3-11-24-14/h13-14H,3-12H2,1-2H3,(H,18,23).
What are the key properties of N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 45210105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).