bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C60H60N8O3 — CID 90916253

IUPACbis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCCc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1.CCc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(CN4CCCCC4)cc3)nc3cccc1c32
InChIInChI=1S/C22H24N4O.2C19H18N2O/c27-22-18-5-4-6-19-20(18)26(14-11-23-22)21(24-19)17-9-7-16(8-10-17)15-25-12-2-1-3-13-25;2*1-2-13-6-8-14(9-7-13)17-12-15-4-3-5-16-18(15)21(17)11-10-20-19(16)22/h4-10H,1-3,11-15H2,(H,23,27);2*3-9,12H,2,10-11H2,1H3,(H,20,22)
InChIKeyIREACYKBTBWTFB-UHFFFAOYSA-N
MW941.19 g/mol
LogP10.66
Rot. Bonds7

About bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 90916253) has the molecular formula C60H60N8O3 and a molecular weight of 941.19 g/mol. Its IUPAC name is bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Namebis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID90916253
Molecular FormulaC60H60N8O3
Molecular Weight941.19 g/mol
Exact Mass940.48
IUPAC Namebis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCCc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1.CCc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(CN4CCCCC4)cc3)nc3cccc1c32
InChIInChI=1S/C22H24N4O.2C19H18N2O/c27-22-18-5-4-6-19-20(18)26(14-11-23-22)21(24-19)17-9-7-16(8-10-17)15-25-12-2-1-3-13-25;2*1-2-13-6-8-14(9-7-13)17-12-15-4-3-5-16-18(15)21(17)11-10-20-19(16)22/h4-10H,1-3,11-15H2,(H,23,27);2*3-9,12H,2,10-11H2,1H3,(H,20,22)
InChIKeyIREACYKBTBWTFB-UHFFFAOYSA-N
XLogP10.66
TPSA118.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.19
LogP ≤ 510.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-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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N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 53247060
(5S)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 90916253) is bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CCc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1.CCc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc(CN4CCCCC4)cc3)nc3cccc1c32.
What is the InChIKey of bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is IREACYKBTBWTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.2C19H18N2O/c27-22-18-5-4-6-19-20(18)26(14-11-23-22)21(24-19)17-9-7-16(8-10-17)15-25-12-2-1-3-13-25;2*1-2-13-6-8-14(9-7-13)17-12-15-4-3-5-16-18(15)21(17)11-10-20-19(16)22/h4-10H,1-3,11-15H2,(H,23,27);2*3-9,12H,2,10-11H2,1H3,(H,20,22).
What are the key properties of bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 941.19 g/mol, XLogP of 10.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-ethylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);2-[4-(piperidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 90916253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).