aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one

C118H180Cl5N13O8 — CID 158032906

IUPACaniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN(C(=O)c1cccnc1Cl)c1ccccc1.CN1CCCc2c1c1ccccc1[nH]c2=O.Cn1c(=O)c2c(c3ccccc31)NCCC2.Cn1c(=O)c2cccnc2c2ccccc21.Nc1ccccc1.O=C(Cl)c1cccnc1Cl.O=C(Nc1ccccc1)c1cccnc1Cl.O=C(O)c1cccnc1Cl
InChIInChI=1S/C13H11ClN2O.2C13H14N2O.C13H10N2O.C12H9ClN2O.C6H3Cl2NO.C6H4ClNO2.C6H7N.18C2H6/c1-16(10-6-3-2-4-7-10)13(17)11-8-5-9-15-12(11)14;1-15-8-4-6-10-12(15)9-5-2-3-7-11(9)14-13(10)16;2*1-15-11-7-3-2-5-9(11)12-10(13(15)16)6-4-8-14-12;13-11-10(7-4-8-14-11)12(16)15-9-5-2-1-3-6-9;7-5-4(6(8)10)2-1-3-9-5;7-5-4(6(9)10)2-1-3-8-5;7-6-4-2-1-3-5-6;18*1-2/h2-9H,1H3;2-3,5,7H,4,6,8H2,1H3,(H,14,16);2-3,5,7,14H,4,6,8H2,1H3;2-8H,1H3;1-8H,(H,15,16);1-3H;1-3H,(H,9,10);1-5H,7H2;18*1-2H3
InChIKeyFHJXJIBHBXYWJR-UHFFFAOYSA-N
MW2086.09 g/mol
LogP35.18
Rot. Bonds6

About aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one

aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one (PubChem CID 158032906) has the molecular formula C118H180Cl5N13O8 and a molecular weight of 2086.09 g/mol. Its IUPAC name is aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Nameaniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one
PubChem CID158032906
Molecular FormulaC118H180Cl5N13O8
Molecular Weight2086.09 g/mol
Exact Mass2082.25
IUPAC Nameaniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN(C(=O)c1cccnc1Cl)c1ccccc1.CN1CCCc2c1c1ccccc1[nH]c2=O.Cn1c(=O)c2c(c3ccccc31)NCCC2.Cn1c(=O)c2cccnc2c2ccccc21.Nc1ccccc1.O=C(Cl)c1cccnc1Cl.O=C(Nc1ccccc1)c1cccnc1Cl.O=C(O)c1cccnc1Cl
InChIInChI=1S/C13H11ClN2O.2C13H14N2O.C13H10N2O.C12H9ClN2O.C6H3Cl2NO.C6H4ClNO2.C6H7N.18C2H6/c1-16(10-6-3-2-4-7-10)13(17)11-8-5-9-15-12(11)14;1-15-8-4-6-10-12(15)9-5-2-3-7-11(9)14-13(10)16;2*1-15-11-7-3-2-5-9(11)12-10(13(15)16)6-4-8-14-12;13-11-10(7-4-8-14-11)12(16)15-9-5-2-1-3-6-9;7-5-4(6(8)10)2-1-3-9-5;7-5-4(6(9)10)2-1-3-8-5;7-6-4-2-1-3-5-6;18*1-2/h2-9H,1H3;2-3,5,7H,4,6,8H2,1H3,(H,14,16);2-3,5,7,14H,4,6,8H2,1H3;2-8H,1H3;1-8H,(H,15,16);1-3H;1-3H,(H,9,10);1-5H,7H2;18*1-2H3
InChIKeyFHJXJIBHBXYWJR-UHFFFAOYSA-N
XLogP35.18
TPSA286.38 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002086.09
LogP ≤ 535.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one with MolForge

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Related Compounds

5-[2-[3-[[5-[2-[3-[[2-[(8-Chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 139480143
(2R,3S,5R)-2-(4-aminophenyl)-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-5-methyl-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-5-methyl-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[5-methyl-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]phenyl]carbamate;2-chloro-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;cyclopentanone;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline
CID 158581820
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(2,2,2-trifluoroethylamino)methyl]pyridine-3-carboxamide;N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[5-(methylcarbamoyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 160033510
CID 160814943
CID 160814943
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[(2,2,2-trifluoroethylamino)methyl]benzamide;N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[5-(methylcarbamoyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 160836309
2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide
CID 161170951
8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine
CID 162134062
tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline
CID 163749227
4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 69449212
5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 69452896
8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine
CID 157171778
3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride
CID 157230949

Frequently Asked Questions

What is the IUPAC name of aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one?
The IUPAC name of aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one (CID 158032906) is aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN(C(=O)c1cccnc1Cl)c1ccccc1.CN1CCCc2c1c1ccccc1[nH]c2=O.Cn1c(=O)c2c(c3ccccc31)NCCC2.Cn1c(=O)c2cccnc2c2ccccc21.Nc1ccccc1.O=C(Cl)c1cccnc1Cl.O=C(Nc1ccccc1)c1cccnc1Cl.O=C(O)c1cccnc1Cl.
What is the InChIKey of aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one?
The InChIKey is FHJXJIBHBXYWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O.2C13H14N2O.C13H10N2O.C12H9ClN2O.C6H3Cl2NO.C6H4ClNO2.C6H7N.18C2H6/c1-16(10-6-3-2-4-7-10)13(17)11-8-5-9-15-12(11)14;1-15-8-4-6-10-12(15)9-5-2-3-7-11(9)14-13(10)16;2*1-15-11-7-3-2-5-9(11)12-10(13(15)16)6-4-8-14-12;13-11-10(7-4-8-14-11)12(16)15-9-5-2-1-3-6-9;7-5-4(6(8)10)2-1-3-9-5;7-5-4(6(9)10)2-1-3-8-5;7-6-4-2-1-3-5-6;18*1-2/h2-9H,1H3;2-3,5,7H,4,6,8H2,1H3,(H,14,16);2-3,5,7,14H,4,6,8H2,1H3;2-8H,1H3;1-8H,(H,15,16);1-3H;1-3H,(H,9,10);1-5H,7H2;18*1-2H3.
What are the key properties of aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one?
aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one has a molecular weight of 2086.09 g/mol, XLogP of 35.18, 6 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 158032906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).