2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide

C84H81N11O7 — CID 157097126

IUPAC2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide
SMILESCC(=O)c1cc(C)c(C)cc1Oc1ccnc2cc(C)c(C)cc12.Cc1ccc2c(c1)OCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(C2=CCC(C(C)(C)C)=N2)n1.Cc1cccc(C2=NCC=C2c2ccc3ncccc3n2)n1.NC(=O)c1ccc(-c2ncc(-c3ccccn3)[nH]2)cc1
InChIInChI=1S/C21H21NO2.C18H14N4.C15H12N4O.C14H18N2.2C8H8O2/c1-12-8-17(16(5)23)21(11-15(12)4)24-20-6-7-22-19-10-14(3)13(2)9-18(19)20;1-12-4-2-5-17(21-12)18-13(9-11-20-18)14-7-8-15-16(22-14)6-3-10-19-15;16-14(20)10-4-6-11(7-5-10)15-18-9-13(19-15)12-3-1-2-8-17-12;1-10-6-5-7-11(15-10)12-8-9-13(16-12)14(2,3)4;2*1-6-2-3-7-8(4-6)10-5-9-7/h6-11H,1-5H3;2-10H,11H2,1H3;1-9H,(H2,16,20)(H,18,19);5-8H,9H2,1-4H3;2*2-4H,5H2,1H3
InChIKeyAFINSSVCKWSVLZ-UHFFFAOYSA-N
MW1356.64 g/mol
LogP17.99
Rot. Bonds9

About 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide

2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide (PubChem CID 157097126) has the molecular formula C84H81N11O7 and a molecular weight of 1356.64 g/mol. Its IUPAC name is 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide.

Molecular Properties

Compound Name2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide
PubChem CID157097126
Molecular FormulaC84H81N11O7
Molecular Weight1356.64 g/mol
Exact Mass1355.63
IUPAC Name2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide
SMILESCC(=O)c1cc(C)c(C)cc1Oc1ccnc2cc(C)c(C)cc12.Cc1ccc2c(c1)OCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(C2=CCC(C(C)(C)C)=N2)n1.Cc1cccc(C2=NCC=C2c2ccc3ncccc3n2)n1.NC(=O)c1ccc(-c2ncc(-c3ccccn3)[nH]2)cc1
InChIInChI=1S/C21H21NO2.C18H14N4.C15H12N4O.C14H18N2.2C8H8O2/c1-12-8-17(16(5)23)21(11-15(12)4)24-20-6-7-22-19-10-14(3)13(2)9-18(19)20;1-12-4-2-5-17(21-12)18-13(9-11-20-18)14-7-8-15-16(22-14)6-3-10-19-15;16-14(20)10-4-6-11(7-5-10)15-18-9-13(19-15)12-3-1-2-8-17-12;1-10-6-5-7-11(15-10)12-8-9-13(16-12)14(2,3)4;2*1-6-2-3-7-8(4-6)10-5-9-7/h6-11H,1-5H3;2-10H,11H2,1H3;1-9H,(H2,16,20)(H,18,19);5-8H,9H2,1-4H3;2*2-4H,5H2,1H3
InChIKeyAFINSSVCKWSVLZ-UHFFFAOYSA-N
XLogP17.99
TPSA237.05 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.64
LogP ≤ 517.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine)
CID 157133683
4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline
CID 157144787
2-propan-2-yl-5H-chromeno[2,3-b]pyridine;2-propan-2-yl-7,8-dihydro-6H-cyclopenta[g]quinoline;6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;9-propan-2-yl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;5-propan-2-yl-6,7,8,9-tetrahydro-3H-benzo[e]benzimidazole;6-propan-2-yl-6,7,8,9-tetrahydrobenzo[e][1,3]benzoxazole;8-propan-2-yl-5,6,7,8-tetrahydro-1H-benzo[f]indole;9-propan-2-yl-5,6,7,8-tetrahydro-1H-benzo[f]indole;7-propan-2-yl-2,3,4,9-tetrahydro-1H-carbazole;2-propan-2-yl-6,7,8,9-tetrahydro-3H-cyclopenta[c]quinoline;2-propan-2-yl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazole;8-propan-2-yl-1,2,3,4-tetrahydrodibenzofuran
CID 157285800
1-Methyl-2-[4-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)phenyl]benzimidazole;2-methyl-1-[4-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)phenyl]benzimidazole;2-[3-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)phenyl]-1,10-phenanthroline;2-[4-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 157579406
4-Tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;5-tert-butylquinazoline;6-tert-butylquinazoline;7-tert-butylquinazoline;8-tert-butylquinazoline;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline;5-tert-butylquinoxaline;6-tert-butylquinoxaline
CID 157606991
1-(2-amino-3-tert-butyl-5-methylphenyl)ethanone;4-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-1H-indole;N-(5-tert-butylisoquinolin-1-yl)-N',N'-dimethylethane-1,2-diamine;N-(5-tert-butylisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine;5-tert-butyl-2-methoxybenzamide;1-tert-butyl-4-methoxynaphthalene;5-tert-butyl-3-methyl-1H-indole;1-(3-tert-butyl-2-methylphenyl)ethanone;1-tert-butylnaphthalene;6-tert-butyl-2H-naphthalen-1-one;5-tert-butyl-N-(3-piperidin-1-ylpropyl)isoquinolin-1-amine
CID 157641361
4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline
CID 157714027
2-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)pyridine;2-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,6-naphthyridine;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1H-benzimidazole;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1,3-dihydroindol-2-one;5-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]-1H-isoindole;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]isoquinoline;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]quinoxaline
CID 157946482
14-Dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-5-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-dibenzofuran-2-yl-11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 157982701
22-[4-(4-Dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene;8,8-dimethyl-22-(1,10-phenanthrolin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene;8,8-dimethyl-5-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2(7),3,5,9,11,13,15(23),16,18,20-undecaene
CID 157982868
1,2-dimethyl-5-(2-methylpropyl)benzimidazole;1,2-dimethyl-6-(2-methylpropyl)benzimidazole;bis(2-methyl-5-(2-methylpropyl)-3H-indole);2-methyl-5-(2-methylpropyl)-3H-pyrrolo[2,3-b]pyridine;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1-benzofuran;6-(2-methylpropyl)-1H-indene;5-(2-methylpropyl)-3H-indole;5-(2-methylpropyl)-2-propan-2-yl-3H-indole;6-(2-methylpropyl)quinoline
CID 158034963
Tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline
CID 158035897

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide?
The IUPAC name of 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide (CID 157097126) is 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide.
What is the SMILES notation for 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide?
The canonical SMILES for 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide is CC(=O)c1cc(C)c(C)cc1Oc1ccnc2cc(C)c(C)cc12.Cc1ccc2c(c1)OCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(C2=CCC(C(C)(C)C)=N2)n1.Cc1cccc(C2=NCC=C2c2ccc3ncccc3n2)n1.NC(=O)c1ccc(-c2ncc(-c3ccccn3)[nH]2)cc1.
What is the InChIKey of 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide?
The InChIKey is AFINSSVCKWSVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2.C18H14N4.C15H12N4O.C14H18N2.2C8H8O2/c1-12-8-17(16(5)23)21(11-15(12)4)24-20-6-7-22-19-10-14(3)13(2)9-18(19)20;1-12-4-2-5-17(21-12)18-13(9-11-20-18)14-7-8-15-16(22-14)6-3-10-19-15;16-14(20)10-4-6-11(7-5-10)15-18-9-13(19-15)12-3-1-2-8-17-12;1-10-6-5-7-11(15-10)12-8-9-13(16-12)14(2,3)4;2*1-6-2-3-7-8(4-6)10-5-9-7/h6-11H,1-5H3;2-10H,11H2,1H3;1-9H,(H2,16,20)(H,18,19);5-8H,9H2,1-4H3;2*2-4H,5H2,1H3.
What are the key properties of 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide?
2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide has a molecular weight of 1356.64 g/mol, XLogP of 17.99, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide is sourced from PubChem (CID 157097126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).