7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C18H22N6 — CID 97405794

IUPAC7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1cccc(CN2CCc3nnc(Cn4cccc4)n3CC2)n1
InChIInChI=1S/C18H22N6/c1-15-5-4-6-16(19-15)13-23-10-7-17-20-21-18(24(17)12-11-23)14-22-8-2-3-9-22/h2-6,8-9H,7,10-14H2,1H3
InChIKeyIAAXMYVXZDTLOE-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.89
Rot. Bonds4

About 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 97405794) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID97405794
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1cccc(CN2CCc3nnc(Cn4cccc4)n3CC2)n1
InChIInChI=1S/C18H22N6/c1-15-5-4-6-16(19-15)13-23-10-7-17-20-21-18(24(17)12-11-23)14-22-8-2-3-9-22/h2-6,8-9H,7,10-14H2,1H3
InChIKeyIAAXMYVXZDTLOE-UHFFFAOYSA-N
XLogP1.89
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 97405794) is 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Cc1cccc(CN2CCc3nnc(Cn4cccc4)n3CC2)n1.
What is the InChIKey of 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is IAAXMYVXZDTLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-15-5-4-6-16(19-15)13-23-10-7-17-20-21-18(24(17)12-11-23)14-22-8-2-3-9-22/h2-6,8-9H,7,10-14H2,1H3.
What are the key properties of 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 322.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 97405794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).