methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C46H49N9O5 — CID 91304048

IUPACmethyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O.Cc1cccc(N2CC3CC2CN3Cc2nc3cccc4c3n2CCNC4=O)c1
InChIInChI=1S/C23H25N5O.C23H24N4O4/c1-15-4-2-5-16(10-15)28-13-17-11-18(28)12-26(17)14-21-25-20-7-3-6-19-22(20)27(21)9-8-24-23(19)29;1-31-23(30)18(14-15-6-3-2-4-7-15)26-20(28)11-10-19-25-17-9-5-8-16-21(17)27(19)13-12-24-22(16)29/h2-7,10,17-18H,8-9,11-14H2,1H3,(H,24,29);2-9,18H,10-14H2,1H3,(H,24,29)(H,26,28)
InChIKeyFJOYKOICBPBTFW-UHFFFAOYSA-N
MW807.96 g/mol
LogP4.16
Rot. Bonds10

About methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 91304048) has the molecular formula C46H49N9O5 and a molecular weight of 807.96 g/mol. Its IUPAC name is methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Namemethyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID91304048
Molecular FormulaC46H49N9O5
Molecular Weight807.96 g/mol
Exact Mass807.39
IUPAC Namemethyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O.Cc1cccc(N2CC3CC2CN3Cc2nc3cccc4c3n2CCNC4=O)c1
InChIInChI=1S/C23H25N5O.C23H24N4O4/c1-15-4-2-5-16(10-15)28-13-17-11-18(28)12-26(17)14-21-25-20-7-3-6-19-22(20)27(21)9-8-24-23(19)29;1-31-23(30)18(14-15-6-3-2-4-7-15)26-20(28)11-10-19-25-17-9-5-8-16-21(17)27(19)13-12-24-22(16)29/h2-7,10,17-18H,8-9,11-14H2,1H3,(H,24,29);2-9,18H,10-14H2,1H3,(H,24,29)(H,26,28)
InChIKeyFJOYKOICBPBTFW-UHFFFAOYSA-N
XLogP4.16
TPSA155.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.96
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-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

2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-[(1-benzylpyrrolidin-3-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide
CID 157905031
2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[(2S)-butan-2-yl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide;N-[1-[(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide
CID 159592641
2-[(5-Benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20779900
2-[3-(5-Benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20779901
Methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate
CID 20779918
2-[[5-(3-Methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20779920
Methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate
CID 20779973
Methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate
CID 20779974
tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 59051163
tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237053
ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-methylphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 90863620
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 91304048) is methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is COC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O.Cc1cccc(N2CC3CC2CN3Cc2nc3cccc4c3n2CCNC4=O)c1.
What is the InChIKey of methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is FJOYKOICBPBTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O.C23H24N4O4/c1-15-4-2-5-16(10-15)28-13-17-11-18(28)12-26(17)14-21-25-20-7-3-6-19-22(20)27(21)9-8-24-23(19)29;1-31-23(30)18(14-15-6-3-2-4-7-15)26-20(28)11-10-19-25-17-9-5-8-16-21(17)27(19)13-12-24-22(16)29/h2-7,10,17-18H,8-9,11-14H2,1H3,(H,24,29);2-9,18H,10-14H2,1H3,(H,24,29)(H,26,28).
What are the key properties of methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 807.96 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91304048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).