2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

C15H25N5O3 — CID 91922472

IUPAC2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCOCCCNC(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C15H25N5O3/c1-23-10-2-6-16-14(21)18-7-5-13-17-20(11-12-3-4-12)15(22)19(13)9-8-18/h12H,2-11H2,1H3,(H,16,21)
InChIKeyKAFOXKXOGXOJDH-UHFFFAOYSA-N
MW323.40 g/mol
LogP0.06
Rot. Bonds6

About 2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (PubChem CID 91922472) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
PubChem CID91922472
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCOCCCNC(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C15H25N5O3/c1-23-10-2-6-16-14(21)18-7-5-13-17-20(11-12-3-4-12)15(22)19(13)9-8-18/h12H,2-11H2,1H3,(H,16,21)
InChIKeyKAFOXKXOGXOJDH-UHFFFAOYSA-N
XLogP0.06
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (CID 91922472) is 2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is COCCCNC(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The InChIKey is KAFOXKXOGXOJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-23-10-2-6-16-14(21)18-7-5-13-17-20(11-12-3-4-12)15(22)19(13)9-8-18/h12H,2-11H2,1H3,(H,16,21).
What are the key properties of 2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 91922472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).