methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate

C28H18N2O2 — CID 3081644

IUPACmethyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate
SMILESCOC(=O)c1c2c(ccc3cccnc32)c(-c2ccccc2)c2ccc3cccnc3c12
InChIInChI=1S/C28H18N2O2/c1-32-28(31)25-23-20(13-11-18-9-5-15-29-26(18)23)22(17-7-3-2-4-8-17)21-14-12-19-10-6-16-30-27(19)24(21)25/h2-16H,1H3
InChIKeyZEUQNOFZYPTLOH-UHFFFAOYSA-N
MW414.46 g/mol
LogP6.54
Rot. Bonds2

About methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate

methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate (PubChem CID 3081644) has the molecular formula C28H18N2O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate.

Molecular Properties

Compound Namemethyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate
PubChem CID3081644
Molecular FormulaC28H18N2O2
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Namemethyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate
SMILESCOC(=O)c1c2c(ccc3cccnc32)c(-c2ccccc2)c2ccc3cccnc3c12
InChIInChI=1S/C28H18N2O2/c1-32-28(31)25-23-20(13-11-18-9-5-15-29-26(18)23)22(17-7-3-2-4-8-17)21-14-12-19-10-6-16-30-27(19)24(21)25/h2-16H,1H3
InChIKeyZEUQNOFZYPTLOH-UHFFFAOYSA-N
XLogP6.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate?
The IUPAC name of methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate (CID 3081644) is methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate.
What is the SMILES notation for methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate?
The canonical SMILES for methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate is COC(=O)c1c2c(ccc3cccnc32)c(-c2ccccc2)c2ccc3cccnc3c12.
What is the InChIKey of methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate?
The InChIKey is ZEUQNOFZYPTLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O2/c1-32-28(31)25-23-20(13-11-18-9-5-15-29-26(18)23)22(17-7-3-2-4-8-17)21-14-12-19-10-6-16-30-27(19)24(21)25/h2-16H,1H3.
What are the key properties of methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate?
methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-phenyl-5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-2-carboxylate is sourced from PubChem (CID 3081644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).