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

C25H25Cl2N3O2 — CID 4649580

IUPAC4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccn2)C(c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H25Cl2N3O2/c1-13-8-9-28-19(10-13)30-24(32)20-14(2)29-17-11-25(3,4)12-18(31)22(17)21(20)15-6-5-7-16(26)23(15)27/h5-10,21,29H,11-12H2,1-4H3,(H,28,30,32)
InChIKeyJXEBBXLDZNCJQQ-UHFFFAOYSA-N
MW470.40 g/mol
LogP5.94
Rot. Bonds3

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

4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 4649580) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID4649580
Molecular FormulaC25H25Cl2N3O2
Molecular Weight470.40 g/mol
Exact Mass469.13
IUPAC Name4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccn2)C(c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H25Cl2N3O2/c1-13-8-9-28-19(10-13)30-24(32)20-14(2)29-17-11-25(3,4)12-18(31)22(17)21(20)15-6-5-7-16(26)23(15)27/h5-10,21,29H,11-12H2,1-4H3,(H,28,30,32)
InChIKeyJXEBBXLDZNCJQQ-UHFFFAOYSA-N
XLogP5.94
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 4649580) is 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2cc(C)ccn2)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-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is JXEBBXLDZNCJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2/c1-13-8-9-28-19(10-13)30-24(32)20-14(2)29-17-11-25(3,4)12-18(31)22(17)21(20)15-6-5-7-16(26)23(15)27/h5-10,21,29H,11-12H2,1-4H3,(H,28,30,32).
What are the key properties of 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 470.40 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 4649580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).