(1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone

C18H25N5O — CID 139005059

IUPAC(1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCN(C)C1Cc2ccccc2N(C(=O)c2ncn(C(C)(C)C)n2)C1
InChIInChI=1S/C18H25N5O/c1-18(2,3)23-12-19-16(20-23)17(24)22-11-14(21(4)5)10-13-8-6-7-9-15(13)22/h6-9,12,14H,10-11H2,1-5H3
InChIKeyIEPVCJLQWKJDLJ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.17
Rot. Bonds2

About (1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone

(1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 139005059) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID139005059
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCN(C)C1Cc2ccccc2N(C(=O)c2ncn(C(C)(C)C)n2)C1
InChIInChI=1S/C18H25N5O/c1-18(2,3)23-12-19-16(20-23)17(24)22-11-14(21(4)5)10-13-8-6-7-9-15(13)22/h6-9,12,14H,10-11H2,1-5H3
InChIKeyIEPVCJLQWKJDLJ-UHFFFAOYSA-N
XLogP2.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinoline-1-carbonyl]-1-phenylpyrazole-5-carboxamide
CID 97060681
(1-tert-butyl-1,2,4-triazol-3-yl)-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone
CID 136544164
2-(1,2-benzothiazol-3-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 154762437
1-[4-[2-[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one
CID 95181355
2-methyl-2-(methylamino)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55195653
1-(5-methyl-1,2,4-oxadiazole-3-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902381
4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 166200219
3-[3-[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 95181357
[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(3-methoxy-2-pyridinyl)methanone
CID 154784086
3-[3-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 71877472
tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90005169
5-(3-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427196

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 139005059) is (1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone is CN(C)C1Cc2ccccc2N(C(=O)c2ncn(C(C)(C)C)n2)C1.
What is the InChIKey of (1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is IEPVCJLQWKJDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-18(2,3)23-12-19-16(20-23)17(24)22-11-14(21(4)5)10-13-8-6-7-9-15(13)22/h6-9,12,14H,10-11H2,1-5H3.
What are the key properties of (1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone?
(1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 327.43 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 139005059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).