2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one

C20H24N6O2 — CID 146147939

IUPAC2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one
SMILESCc1ccc2cc(C(=O)N3CCCN(Cc4nn(C)c(=O)[nH]4)CC3)ccc2n1
InChIInChI=1S/C20H24N6O2/c1-14-4-5-15-12-16(6-7-17(15)21-14)19(27)26-9-3-8-25(10-11-26)13-18-22-20(28)24(2)23-18/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,23,28)
InChIKeyPENNNPGVDOMMDK-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.31
Rot. Bonds3

About 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one

2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one (PubChem CID 146147939) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one
PubChem CID146147939
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one
SMILESCc1ccc2cc(C(=O)N3CCCN(Cc4nn(C)c(=O)[nH]4)CC3)ccc2n1
InChIInChI=1S/C20H24N6O2/c1-14-4-5-15-12-16(6-7-17(15)21-14)19(27)26-9-3-8-25(10-11-26)13-18-22-20(28)24(2)23-18/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,23,28)
InChIKeyPENNNPGVDOMMDK-UHFFFAOYSA-N
XLogP1.31
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(2-methylquinoline-6-carbonyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 166245156
[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138807905
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55821462
1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 135100239
(2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 137337221
(3-methylquinoxalin-6-yl)-piperidin-1-ylmethanone
CID 170073145
(6-methyl-3-pyridinyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56822431
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63394328
(4-benzylpiperazin-1-yl)-(2-ethyl-3H-benzimidazol-5-yl)methanone
CID 110765544
1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134699967
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 138383559

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one (CID 146147939) is 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one is Cc1ccc2cc(C(=O)N3CCCN(Cc4nn(C)c(=O)[nH]4)CC3)ccc2n1.
What is the InChIKey of 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is PENNNPGVDOMMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-14-4-5-15-12-16(6-7-17(15)21-14)19(27)26-9-3-8-25(10-11-26)13-18-22-20(28)24(2)23-18/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,23,28).
What are the key properties of 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one?
2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 380.45 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 146147939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).