N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane

C29H34FN5O3 — CID 165395665

IUPACN-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane
SMILESC.CCOc1c(C)cc(CCNC(=O)c2ccc3c(NC)nccc3c2)nc1-c1ccc(F)cc1.NC=O
InChIInChI=1S/C27H27FN4O2.CH3NO.CH4/c1-4-34-25-17(2)15-22(32-24(25)18-5-8-21(28)9-6-18)12-14-31-27(33)20-7-10-23-19(16-20)11-13-30-26(23)29-3;2-1-3;/h5-11,13,15-16H,4,12,14H2,1-3H3,(H,29,30)(H,31,33);1H,(H2,2,3);1H4
InChIKeyPVSKZLLWRUDVNV-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.89
Rot. Bonds8

About N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane

N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane (PubChem CID 165395665) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane.

Molecular Properties

Compound NameN-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane
PubChem CID165395665
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC NameN-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane
SMILESC.CCOc1c(C)cc(CCNC(=O)c2ccc3c(NC)nccc3c2)nc1-c1ccc(F)cc1.NC=O
InChIInChI=1S/C27H27FN4O2.CH3NO.CH4/c1-4-34-25-17(2)15-22(32-24(25)18-5-8-21(28)9-6-18)12-14-31-27(33)20-7-10-23-19(16-20)11-13-30-26(23)29-3;2-1-3;/h5-11,13,15-16H,4,12,14H2,1-3H3,(H,29,30)(H,31,33);1H,(H2,2,3);1H4
InChIKeyPVSKZLLWRUDVNV-UHFFFAOYSA-N
XLogP4.89
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane with MolForge

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Related Compounds

8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide
CID 169241478
ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide
CID 156718127
4-cyclopropyloxy-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-3-methoxybenzamide;methanamine
CID 164911508
4-ethoxy-3-fluoro-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 122431367
N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide
CID 122431394
N-[2-(4-fluorophenyl)ethyl]-2-(methylamino)pyridine-4-carboxamide
CID 62185958
3-amino-4-ethoxy-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 82070377
N-[2-[5-ethyl-6-(4-fluorophenyl)-4-(2-methylbutan-2-yl)-2-pyridinyl]ethyl]-1H-indole-5-carboxamide
CID 165395528
N-[2-(4-fluorophenyl)ethyl]-3,4-dimethylbenzamide
CID 3946122
4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methoxybenzamide
CID 9391807
ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 46091224
2-(4-fluorophenyl)-4-(2-methyl-4-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinazoline-7-carboxamide
CID 122431689

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane?
The IUPAC name of N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane (CID 165395665) is N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane.
What is the SMILES notation for N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane?
The canonical SMILES for N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane is C.CCOc1c(C)cc(CCNC(=O)c2ccc3c(NC)nccc3c2)nc1-c1ccc(F)cc1.NC=O.
What is the InChIKey of N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane?
The InChIKey is PVSKZLLWRUDVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2.CH3NO.CH4/c1-4-34-25-17(2)15-22(32-24(25)18-5-8-21(28)9-6-18)12-14-31-27(33)20-7-10-23-19(16-20)11-13-30-26(23)29-3;2-1-3;/h5-11,13,15-16H,4,12,14H2,1-3H3,(H,29,30)(H,31,33);1H,(H2,2,3);1H4.
What are the key properties of N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane?
N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane has a molecular weight of 519.62 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane is sourced from PubChem (CID 165395665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).