phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate

C42H36N4O2 — CID 164705450

IUPACphenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
SMILESCC(CC1(CC2(CC(C)c3ccccc3)c3cccnc3-c3ncccc32)c2cccnc2-c2ncccc21)C(=O)Oc1ccccc1
InChIInChI=1S/C42H36N4O2/c1-28(30-13-5-3-6-14-30)25-41(32-17-9-21-43-36(32)37-33(41)18-10-22-44-37)27-42(26-29(2)40(47)48-31-15-7-4-8-16-31)34-19-11-23-45-38(34)39-35(42)20-12-24-46-39/h3-24,28-29H,25-27H2,1-2H3
InChIKeyXIRNRQUKMHZABH-UHFFFAOYSA-N
MW628.78 g/mol
LogP8.72
Rot. Bonds9

About phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate

phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate (PubChem CID 164705450) has the molecular formula C42H36N4O2 and a molecular weight of 628.78 g/mol. Its IUPAC name is phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate.

Molecular Properties

Compound Namephenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
PubChem CID164705450
Molecular FormulaC42H36N4O2
Molecular Weight628.78 g/mol
Exact Mass628.28
IUPAC Namephenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
SMILESCC(CC1(CC2(CC(C)c3ccccc3)c3cccnc3-c3ncccc32)c2cccnc2-c2ncccc21)C(=O)Oc1ccccc1
InChIInChI=1S/C42H36N4O2/c1-28(30-13-5-3-6-14-30)25-41(32-17-9-21-43-36(32)37-33(41)18-10-22-44-37)27-42(26-29(2)40(47)48-31-15-7-4-8-16-31)34-19-11-23-45-38(34)39-35(42)20-12-24-46-39/h3-24,28-29H,25-27H2,1-2H3
InChIKeyXIRNRQUKMHZABH-UHFFFAOYSA-N
XLogP8.72
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate?
The IUPAC name of phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate (CID 164705450) is phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate.
What is the SMILES notation for phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate?
The canonical SMILES for phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate is CC(CC1(CC2(CC(C)c3ccccc3)c3cccnc3-c3ncccc32)c2cccnc2-c2ncccc21)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate?
The InChIKey is XIRNRQUKMHZABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N4O2/c1-28(30-13-5-3-6-14-30)25-41(32-17-9-21-43-36(32)37-33(41)18-10-22-44-37)27-42(26-29(2)40(47)48-31-15-7-4-8-16-31)34-19-11-23-45-38(34)39-35(42)20-12-24-46-39/h3-24,28-29H,25-27H2,1-2H3.
What are the key properties of phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate?
phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate has a molecular weight of 628.78 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate is sourced from PubChem (CID 164705450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).