4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C22H21Cl2N3O3 — CID 152769614

IUPAC4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccon2)C(c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C22H21Cl2N3O3/c1-11-17(21(29)26-16-7-8-30-27-16)18(12-5-4-6-13(23)20(12)24)19-14(25-11)9-22(2,3)10-15(19)28/h4-8,18,25H,9-10H2,1-3H3,(H,26,27,29)
InChIKeyWPRCYLOGGADLPE-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.22
Rot. Bonds3

About 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 152769614) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID152769614
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccon2)C(c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C22H21Cl2N3O3/c1-11-17(21(29)26-16-7-8-30-27-16)18(12-5-4-6-13(23)20(12)24)19-14(25-11)9-22(2,3)10-15(19)28/h4-8,18,25H,9-10H2,1-3H3,(H,26,27,29)
InChIKeyWPRCYLOGGADLPE-UHFFFAOYSA-N
XLogP5.22
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92644546
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1348953
N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 44726618
ethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3106017
(4S)-2,7,7-trimethyl-4-(2-methylphenyl)-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1349185
2,7,7-trimethyl-4-(2-methylphenyl)-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2894415
(4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022543
cyclopentyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848542
(4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848352
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022504
2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989384
(4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1023552

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 152769614) is 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccon2)C(c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is WPRCYLOGGADLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-11-17(21(29)26-16-7-8-30-27-16)18(12-5-4-6-13(23)20(12)24)19-14(25-11)9-22(2,3)10-15(19)28/h4-8,18,25H,9-10H2,1-3H3,(H,26,27,29).
What are the key properties of 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 446.33 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 152769614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).