[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

C17H16ClN3O3 — CID 21092862

IUPAC[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCC1CC(NC(=O)O)c2ccccc2N1C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C17H16ClN3O3/c1-10-8-13(20-17(23)24)12-4-2-3-5-14(12)21(10)16(22)11-6-7-15(18)19-9-11/h2-7,9-10,13,20H,8H2,1H3,(H,23,24)
InChIKeyGSAJLQRHPGUIGQ-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.48
Rot. Bonds2

About [1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (PubChem CID 21092862) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is [1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
PubChem CID21092862
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCC1CC(NC(=O)O)c2ccccc2N1C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C17H16ClN3O3/c1-10-8-13(20-17(23)24)12-4-2-3-5-14(12)21(10)16(22)11-6-7-15(18)19-9-11/h2-7,9-10,13,20H,8H2,1H3,(H,23,24)
InChIKeyGSAJLQRHPGUIGQ-UHFFFAOYSA-N
XLogP3.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 87624420
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-bromophenyl)methanone
CID 2843974
benzyl N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 68918237
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 585634
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 1102966
(2S)-1-(6-chloropyridine-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61144897
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone
CID 3117899
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114765
[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114767
2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 69468594
(4-methoxyphenyl)-[(2S,4R)-2-methyl-4-(pyridin-4-ylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 68923504
1-[2-methyl-4-[(6-methyl-3-pyridinyl)amino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548227

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The IUPAC name of [1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (CID 21092862) is [1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.
What is the SMILES notation for [1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The canonical SMILES for [1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is CC1CC(NC(=O)O)c2ccccc2N1C(=O)c1ccc(Cl)nc1.
What is the InChIKey of [1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The InChIKey is GSAJLQRHPGUIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-10-8-13(20-17(23)24)12-4-2-3-5-14(12)21(10)16(22)11-6-7-15(18)19-9-11/h2-7,9-10,13,20H,8H2,1H3,(H,23,24).
What are the key properties of [1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid has a molecular weight of 345.79 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is sourced from PubChem (CID 21092862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).