1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide

C13H22N6O — CID 118759795

IUPAC1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCN1CCC(C(=O)NCc2nnc3n2CCNCC3)C1
InChIInChI=1S/C13H22N6O/c1-18-6-3-10(9-18)13(20)15-8-12-17-16-11-2-4-14-5-7-19(11)12/h10,14H,2-9H2,1H3,(H,15,20)
InChIKeyQTDMJTNBIVSIBY-UHFFFAOYSA-N
MW278.36 g/mol
LogP-1.01
Rot. Bonds3

About 1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide

1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 118759795) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID118759795
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCN1CCC(C(=O)NCc2nnc3n2CCNCC3)C1
InChIInChI=1S/C13H22N6O/c1-18-6-3-10(9-18)13(20)15-8-12-17-16-11-2-4-14-5-7-19(11)12/h10,14H,2-9H2,1H3,(H,15,20)
InChIKeyQTDMJTNBIVSIBY-UHFFFAOYSA-N
XLogP-1.01
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 118759795) is 1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide is CN1CCC(C(=O)NCc2nnc3n2CCNCC3)C1.
What is the InChIKey of 1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is QTDMJTNBIVSIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c1-18-6-3-10(9-18)13(20)15-8-12-17-16-11-2-4-14-5-7-19(11)12/h10,14H,2-9H2,1H3,(H,15,20).
What are the key properties of 1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide?
1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 278.36 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118759795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).