2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane

C39H55ClN4O — CID 156718200

IUPAC2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane
SMILESC#Cc1cc(C)c2ncccc2c1.CC.CC1CC1.CCC.CNCCc1cc(C)c(C)c(-c2ccc(C)c(Cl)c2)n1.NC=O
InChIInChI=1S/C17H21ClN2.C12H9N.C4H8.C3H8.C2H6.CH3NO/c1-11-5-6-14(10-16(11)18)17-13(3)12(2)9-15(20-17)7-8-19-4;1-3-10-7-9(2)12-11(8-10)5-4-6-13-12;1-4-2-3-4;1-3-2;1-2;2-1-3/h5-6,9-10,19H,7-8H2,1-4H3;1,4-8H,2H3;4H,2-3H2,1H3;3H2,1-2H3;1-2H3;1H,(H2,2,3)
InChIKeyHEZVXXGPCLTHFD-UHFFFAOYSA-N
MW631.35 g/mol
LogP9.57
Rot. Bonds4

About 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane

2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane (PubChem CID 156718200) has the molecular formula C39H55ClN4O and a molecular weight of 631.35 g/mol. Its IUPAC name is 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane.

Molecular Properties

Compound Name2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane
PubChem CID156718200
Molecular FormulaC39H55ClN4O
Molecular Weight631.35 g/mol
Exact Mass630.41
IUPAC Name2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane
SMILESC#Cc1cc(C)c2ncccc2c1.CC.CC1CC1.CCC.CNCCc1cc(C)c(C)c(-c2ccc(C)c(Cl)c2)n1.NC=O
InChIInChI=1S/C17H21ClN2.C12H9N.C4H8.C3H8.C2H6.CH3NO/c1-11-5-6-14(10-16(11)18)17-13(3)12(2)9-15(20-17)7-8-19-4;1-3-10-7-9(2)12-11(8-10)5-4-6-13-12;1-4-2-3-4;1-3-2;1-2;2-1-3/h5-6,9-10,19H,7-8H2,1-4H3;1,4-8H,2H3;4H,2-3H2,1H3;3H2,1-2H3;1-2H3;1H,(H2,2,3)
InChIKeyHEZVXXGPCLTHFD-UHFFFAOYSA-N
XLogP9.57
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.35
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-6-pyridin-3-ylquinolin-4-amine
CID 155544669
N-[4-(aminomethyl)phenyl]-3-but-1-en-2-yl-6-(3-chloro-5-fluoro-4-methylphenyl)quinolin-4-amine
CID 68091800
6-(3-chloro-5-fluoro-4-methylphenyl)-3-(1-cyclopropylethenyl)-N-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]phenyl]quinolin-4-amine
CID 68091880
6-(3-chloro-5-fluoro-4-methylphenyl)-N-[(1S,3R)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]-3-prop-1-en-2-ylquinolin-4-amine
CID 68091889
6-(3-chloro-5-fluoro-4-methylphenyl)-3-(1-cyclopropylethenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-amine
CID 68092107
6-(3-chloro-5-fluoro-4-methylphenyl)-3-(1-cyclopropylethenyl)-N-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]quinolin-4-amine
CID 68092120
2-[2-(2-chloro-6-ethylphenyl)ethylamino]-N-[4-[[6-ethyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]methyl]-3-fluorophenyl]prop-2-enamide
CID 130443645
(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine
CID 156718065
N-[2-[4-butan-2-yl-6-(2,3-dichloro-4-fluorophenyl)-5-methyl-2-pyridinyl]-2-phenylethyl]-2-(3-chloro-8-methylquinolin-6-yl)propan-1-amine
CID 172358167
3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline
CID 23160871
1-[4-(2-Chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
CID 23355168
N-[[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-pyridin-3-ylmethyl]quinolin-2-yl]methyl]-3-methoxypropan-1-amine
CID 23577791

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane?
The IUPAC name of 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane (CID 156718200) is 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane.
What is the SMILES notation for 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane?
The canonical SMILES for 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane is C#Cc1cc(C)c2ncccc2c1.CC.CC1CC1.CCC.CNCCc1cc(C)c(C)c(-c2ccc(C)c(Cl)c2)n1.NC=O.
What is the InChIKey of 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane?
The InChIKey is HEZVXXGPCLTHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2.C12H9N.C4H8.C3H8.C2H6.CH3NO/c1-11-5-6-14(10-16(11)18)17-13(3)12(2)9-15(20-17)7-8-19-4;1-3-10-7-9(2)12-11(8-10)5-4-6-13-12;1-4-2-3-4;1-3-2;1-2;2-1-3/h5-6,9-10,19H,7-8H2,1-4H3;1,4-8H,2H3;4H,2-3H2,1H3;3H2,1-2H3;1-2H3;1H,(H2,2,3).
What are the key properties of 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane?
2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane has a molecular weight of 631.35 g/mol, XLogP of 9.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-4-methylphenyl)-4,5-dimethyl-2-pyridinyl]-N-methylethanamine;ethane;6-ethynyl-8-methylquinoline;formamide;methylcyclopropane;propane is sourced from PubChem (CID 156718200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).