aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C101H98BrIN10O12 — CID 159775215

IUPACaniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCC(C)(O)c1ccccc1N(c1ccccc1)c1ncccc1C(C)(C)O.CC1(C)c2ccccc2N2c3ncccc3C(C)(C)c3cccc1c32.COC(=O)c1ccccc1I.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1N(c1ccccc1)c1ccccc1C.COC(=O)c1cccnc1Nc1ccccc1.Nc1ccccc1.O=C=O
InChIInChI=1S/C23H26N2O2.C23H22N2.C20H18N2O2.C13H12N2O2.C8H7IO2.C7H6BrNO2.C6H7N.CO2/c1-22(2,26)18-13-8-9-15-20(18)25(17-11-6-5-7-12-17)21-19(23(3,4)27)14-10-16-24-21;1-22(2)15-9-5-6-13-19(15)25-20-16(22)10-7-11-17(20)23(3,4)18-12-8-14-24-21(18)25;1-15-9-6-7-13-18(15)22(16-10-4-3-5-11-16)19-17(20(23)24-2)12-8-14-21-19;1-17-13(16)11-8-5-9-14-12(11)15-10-6-3-2-4-7-10;1-11-8(10)6-4-2-3-5-7(6)9;1-11-7(10)5-3-2-4-9-6(5)8;7-6-4-2-1-3-5-6;2-1-3/h5-16,26-27H,1-4H3;5-14H,1-4H3;3-14H,1-2H3;2-9H,1H3,(H,14,15);2-5H,1H3;2-4H,1H3;1-5H,7H2;
InChIKeyNGQMBDRFHFFEQF-UHFFFAOYSA-N
MW1850.76 g/mol
LogP22.49
Rot. Bonds14

About aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 159775215) has the molecular formula C101H98BrIN10O12 and a molecular weight of 1850.76 g/mol. Its IUPAC name is aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Nameaniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID159775215
Molecular FormulaC101H98BrIN10O12
Molecular Weight1850.76 g/mol
Exact Mass1848.56
IUPAC Nameaniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCC(C)(O)c1ccccc1N(c1ccccc1)c1ncccc1C(C)(C)O.CC1(C)c2ccccc2N2c3ncccc3C(C)(C)c3cccc1c32.COC(=O)c1ccccc1I.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1N(c1ccccc1)c1ccccc1C.COC(=O)c1cccnc1Nc1ccccc1.Nc1ccccc1.O=C=O
InChIInChI=1S/C23H26N2O2.C23H22N2.C20H18N2O2.C13H12N2O2.C8H7IO2.C7H6BrNO2.C6H7N.CO2/c1-22(2,26)18-13-8-9-15-20(18)25(17-11-6-5-7-12-17)21-19(23(3,4)27)14-10-16-24-21;1-22(2)15-9-5-6-13-19(15)25-20-16(22)10-7-11-17(20)23(3,4)18-12-8-14-24-21(18)25;1-15-9-6-7-13-18(15)22(16-10-4-3-5-11-16)19-17(20(23)24-2)12-8-14-21-19;1-17-13(16)11-8-5-9-14-12(11)15-10-6-3-2-4-7-10;1-11-8(10)6-4-2-3-5-7(6)9;1-11-7(10)5-3-2-4-9-6(5)8;7-6-4-2-1-3-5-6;2-1-3/h5-16,26-27H,1-4H3;5-14H,1-4H3;3-14H,1-2H3;2-9H,1H3,(H,14,15);2-5H,1H3;2-4H,1H3;1-5H,7H2;
InChIKeyNGQMBDRFHFFEQF-UHFFFAOYSA-N
XLogP22.49
TPSA292.02 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.76
LogP ≤ 522.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

Magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 158999023
4-N,6-N-bis(3-methylphenyl)-2-N-pyridin-2-yl-1,3,5-triazine-2,4,6-triamine;4-N,6-N-bis(3-methylphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;6-N-(4-bromophenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N-(3,5-dimethylphenyl)-4-N,6-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;methyl 2-[[4-(2,4-dimethylanilino)-6-(2-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 160043549
4-N,6-N-bis(3-methylphenyl)-2-N-pyridin-2-yl-1,3,5-triazine-2,4,6-triamine;4-N,6-N-bis(3-methylphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;6-N-(4-bromophenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;methyl 2-[[4-(2,4-dimethylanilino)-6-(2-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate;methyl 2-[[4-(2-methoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 162189046
CID 139147013
CID 139147013
6-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;6-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;methyl 4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 157163093
4-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;6-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate;methyl 4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 157189949
4-[[5-[(4-benzylphenyl)carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid;N-(4-benzylphenyl)-6-[(6-fluoroquinolin-4-yl)amino]pyridine-3-carboxamide;methyl 4-[[5-[(4-benzylphenyl)carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate
CID 157266394
6-amino-3-methyl-1,4-dihydroquinazolin-2-one;6-amino-1-methyl-3,4-dihydroquinolin-2-one;6-amino-4-methyl-1H-quinolin-2-one;6-amino-4-propan-2-yl-1H-quinolin-2-one;2-bromopyridine-3-carboxylic acid;N-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-morpholin-4-ylpyridine-3-carboxamide;N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-morpholin-4-ylpyridine-3-carboxamide;N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-morpholin-4-ylpyridine-3-carboxamide;2-morpholin-4-yl-N-(2-oxo-4-propan-2-yl-1H-quinolin-6-yl)pyridine-3-carboxamide;tris(2-morpholin-4-ylpyridine-3-carboxylic acid);oxane
CID 157421561
1-[(6-bromo-2-pyridinyl)methyl]-3-(3,4-dimethylbenzoyl)-7-methyl-1,8-naphthyridin-4-one;3-(3,4-dimethylbenzoyl)-7-methyl-1H-1,8-naphthyridin-4-one;methyl 2-(3,4-dimethylbenzoyl)-3-methoxyprop-2-enoate;methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-[(6-methyl-2-pyridinyl)iminomethyl]prop-2-enoate;1-methylpyridin-1-ium-3-amine
CID 157689675
6-Bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;6-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid;methyl 2,6-diaminopyridine-3-carboxylate;methyl 6-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylate
CID 157948717
6-amino-4-methoxy-1H-quinolin-2-one;2-bromopyridine-3-carboxylic acid;N-(4-methoxy-2-oxo-1H-quinolin-6-yl)-2-morpholin-4-ylpyridine-3-carboxamide;bis(2-morpholin-4-ylpyridine-3-carboxylic acid);oxane
CID 158397327
tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;1-O-tert-butyl 6-O-methyl 3,4-dihydro-2H-1,8-naphthyridine-1,6-dicarboxylate;ethane;8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylic acid;methyl 5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate
CID 158721042

Frequently Asked Questions

What is the IUPAC name of aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 159775215) is aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(O)c1ccccc1N(c1ccccc1)c1ncccc1C(C)(C)O.CC1(C)c2ccccc2N2c3ncccc3C(C)(C)c3cccc1c32.COC(=O)c1ccccc1I.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1N(c1ccccc1)c1ccccc1C.COC(=O)c1cccnc1Nc1ccccc1.Nc1ccccc1.O=C=O.
What is the InChIKey of aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is NGQMBDRFHFFEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.C23H22N2.C20H18N2O2.C13H12N2O2.C8H7IO2.C7H6BrNO2.C6H7N.CO2/c1-22(2,26)18-13-8-9-15-20(18)25(17-11-6-5-7-12-17)21-19(23(3,4)27)14-10-16-24-21;1-22(2)15-9-5-6-13-19(15)25-20-16(22)10-7-11-17(20)23(3,4)18-12-8-14-24-21(18)25;1-15-9-6-7-13-18(15)22(16-10-4-3-5-11-16)19-17(20(23)24-2)12-8-14-21-19;1-17-13(16)11-8-5-9-14-12(11)15-10-6-3-2-4-7-10;1-11-8(10)6-4-2-3-5-7(6)9;1-11-7(10)5-3-2-4-9-6(5)8;7-6-4-2-1-3-5-6;2-1-3/h5-16,26-27H,1-4H3;5-14H,1-4H3;3-14H,1-2H3;2-9H,1H3,(H,14,15);2-5H,1H3;2-4H,1H3;1-5H,7H2;.
What are the key properties of aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 1850.76 g/mol, XLogP of 22.49, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;carbon dioxide;2-[2-(N-[2-(2-hydroxypropan-2-yl)phenyl]anilino)-3-pyridinyl]propan-2-ol;methyl 2-anilinopyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-iodobenzoate;methyl 2-(N-(2-methylphenyl)anilino)pyridine-3-carboxylate;8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 159775215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).