N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide

C21H28N6O2 — CID 126465469

IUPACN-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(CN2CCc3nnc(CNC(=O)C4CCC(=O)N4)n3CC2)c1
InChIInChI=1S/C21H28N6O2/c1-14-3-4-15(2)16(11-14)13-26-8-7-18-24-25-19(27(18)10-9-26)12-22-21(29)17-5-6-20(28)23-17/h3-4,11,17H,5-10,12-13H2,1-2H3,(H,22,29)(H,23,28)
InChIKeyBLSHAWTWYMNZFT-UHFFFAOYSA-N
MW396.50 g/mol
LogP0.85
Rot. Bonds5

About N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide

N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 126465469) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID126465469
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(CN2CCc3nnc(CNC(=O)C4CCC(=O)N4)n3CC2)c1
InChIInChI=1S/C21H28N6O2/c1-14-3-4-15(2)16(11-14)13-26-8-7-18-24-25-19(27(18)10-9-26)12-22-21(29)17-5-6-20(28)23-17/h3-4,11,17H,5-10,12-13H2,1-2H3,(H,22,29)(H,23,28)
InChIKeyBLSHAWTWYMNZFT-UHFFFAOYSA-N
XLogP0.85
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 126465469) is N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide is Cc1ccc(C)c(CN2CCc3nnc(CNC(=O)C4CCC(=O)N4)n3CC2)c1.
What is the InChIKey of N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BLSHAWTWYMNZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-14-3-4-15(2)16(11-14)13-26-8-7-18-24-25-19(27(18)10-9-26)12-22-21(29)17-5-6-20(28)23-17/h3-4,11,17H,5-10,12-13H2,1-2H3,(H,22,29)(H,23,28).
What are the key properties of N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 126465469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).