2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C84H84N16O4 — CID 162159840

IUPAC2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(C)CCc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.CN1CCCCC1c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32.O=C1NCCn2c(-c3ccc(C4CCCCN4)cc3)nc3cccc1c32
InChIInChI=1S/C22H24N4O.C21H22N4O.C21H16N4O.C20H22N4O/c1-25-13-3-2-7-19(25)15-8-10-16(11-9-15)21-24-18-6-4-5-17-20(18)26(21)14-12-23-22(17)27;2*26-21-16-4-3-6-18-19(16)25(13-12-23-21)20(24-18)15-9-7-14(8-10-15)17-5-1-2-11-22-17;1-23(2)12-10-14-6-8-15(9-7-14)19-22-17-5-3-4-16-18(17)24(19)13-11-21-20(16)25/h4-6,8-11,19H,2-3,7,12-14H2,1H3,(H,23,27);3-4,6-10,17,22H,1-2,5,11-13H2,(H,23,26);1-11H,12-13H2,(H,23,26);3-9H,10-13H2,1-2H3,(H,21,25)
InChIKeyZMIDAHOHSPYXFB-UHFFFAOYSA-N
MW1381.70 g/mol
LogP12.92
Rot. Bonds10

About 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 162159840) has the molecular formula C84H84N16O4 and a molecular weight of 1381.70 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID162159840
Molecular FormulaC84H84N16O4
Molecular Weight1381.70 g/mol
Exact Mass1380.69
IUPAC Name2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(C)CCc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.CN1CCCCC1c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32.O=C1NCCn2c(-c3ccc(C4CCCCN4)cc3)nc3cccc1c32
InChIInChI=1S/C22H24N4O.C21H22N4O.C21H16N4O.C20H22N4O/c1-25-13-3-2-7-19(25)15-8-10-16(11-9-15)21-24-18-6-4-5-17-20(18)26(21)14-12-23-22(17)27;2*26-21-16-4-3-6-18-19(16)25(13-12-23-21)20(24-18)15-9-7-14(8-10-15)17-5-1-2-11-22-17;1-23(2)12-10-14-6-8-15(9-7-14)19-22-17-5-3-4-16-18(17)24(19)13-11-21-20(16)25/h4-6,8-11,19H,2-3,7,12-14H2,1H3,(H,23,27);3-4,6-10,17,22H,1-2,5,11-13H2,(H,23,26);1-11H,12-13H2,(H,23,26);3-9H,10-13H2,1-2H3,(H,21,25)
InChIKeyZMIDAHOHSPYXFB-UHFFFAOYSA-N
XLogP12.92
TPSA219.08 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.70
LogP ≤ 512.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

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CID 11683397
(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
CID 166594726
(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
CID 166594731
2-(2-methyl-3-(1-methyl-1H-imidazol-2-yl)quinoxalin-5-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
CID 89793846
2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide
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N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide
CID 118463965
US11401256, Example 2
CID 137530761
US11071730, Example 194
CID 146592399
US11787802, Example 2
CID 169489584
US11787802, Example 113
CID 169489679
(2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
CID 168431763
1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 162159840) is 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN(C)CCc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.CN1CCCCC1c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32.O=C1NCCn2c(-c3ccc(C4CCCCN4)cc3)nc3cccc1c32.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is ZMIDAHOHSPYXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.C21H22N4O.C21H16N4O.C20H22N4O/c1-25-13-3-2-7-19(25)15-8-10-16(11-9-15)21-24-18-6-4-5-17-20(18)26(21)14-12-23-22(17)27;2*26-21-16-4-3-6-18-19(16)25(13-12-23-21)20(24-18)15-9-7-14(8-10-15)17-5-1-2-11-22-17;1-23(2)12-10-14-6-8-15(9-7-14)19-22-17-5-3-4-16-18(17)24(19)13-11-21-20(16)25/h4-6,8-11,19H,2-3,7,12-14H2,1H3,(H,23,27);3-4,6-10,17,22H,1-2,5,11-13H2,(H,23,26);1-11H,12-13H2,(H,23,26);3-9H,10-13H2,1-2H3,(H,21,25).
What are the key properties of 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1381.70 g/mol, XLogP of 12.92, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-methylpiperidin-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 162159840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).