1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone

C19H22N6O — CID 167985003

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone
SMILESCN1CCCN(C(=O)Cn2cc(-c3cnc4ccccc4c3)nn2)CC1
InChIInChI=1S/C19H22N6O/c1-23-7-4-8-24(10-9-23)19(26)14-25-13-18(21-22-25)16-11-15-5-2-3-6-17(15)20-12-16/h2-3,5-6,11-13H,4,7-10,14H2,1H3
InChIKeyTXLDNDSLQKMWEY-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.66
Rot. Bonds3

About 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone (PubChem CID 167985003) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone
PubChem CID167985003
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone
SMILESCN1CCCN(C(=O)Cn2cc(-c3cnc4ccccc4c3)nn2)CC1
InChIInChI=1S/C19H22N6O/c1-23-7-4-8-24(10-9-23)19(26)14-25-13-18(21-22-25)16-11-15-5-2-3-6-17(15)20-12-16/h2-3,5-6,11-13H,4,7-10,14H2,1H3
InChIKeyTXLDNDSLQKMWEY-UHFFFAOYSA-N
XLogP1.66
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-pyrrolidin-1-yl-2-quinolin-3-yloxyethanone
CID 110487998
5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid
CID 167844146
[2-(hydroxymethyl)morpholin-4-yl]-[2-[(4-quinolin-3-yltriazol-1-yl)methyl]phenyl]methanone
CID 167941425
1-pyrrolidin-1-yl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]ethanone
CID 58514905
1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone
CID 167764861
dimethyl-[2-[4-(4-quinolin-3-yltriazol-1-yl)phenyl]ethyl]arsane
CID 174915040
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-quinolin-3-ylpyrimidin-2-amine
CID 171729477
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
N-[2-[4-(4-methyl-1,4-diazepane-1-carbonyl)triazol-1-yl]ethyl]-2-naphthalen-2-ylacetamide
CID 25306522
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone
CID 59472771
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78769650
2-methyl-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanamide
CID 112530400

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone (CID 167985003) is 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone is CN1CCCN(C(=O)Cn2cc(-c3cnc4ccccc4c3)nn2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone?
The InChIKey is TXLDNDSLQKMWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-23-7-4-8-24(10-9-23)19(26)14-25-13-18(21-22-25)16-11-15-5-2-3-6-17(15)20-12-16/h2-3,5-6,11-13H,4,7-10,14H2,1H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone has a molecular weight of 350.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone is sourced from PubChem (CID 167985003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).