ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate

C44H36N6O4 — CID 139448713

IUPACethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cncc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(-c5cccnc5)cc(-c5cncc(NC(=O)OCC)c5)c4)c3)c2)c1
InChIInChI=1S/C44H36N6O4/c1-3-53-43(51)49-41-21-39(25-47-27-41)37-17-33(15-35(19-37)31-10-6-12-45-23-31)29-8-5-9-30(14-29)34-16-36(32-11-7-13-46-24-32)20-38(18-34)40-22-42(28-48-26-40)50-44(52)54-4-2/h5-28H,3-4H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyAYKUEMOLNNUSFO-UHFFFAOYSA-N
MW712.81 g/mol
LogP10.41
Rot. Bonds10

About ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate

ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate (PubChem CID 139448713) has the molecular formula C44H36N6O4 and a molecular weight of 712.81 g/mol. Its IUPAC name is ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate
PubChem CID139448713
Molecular FormulaC44H36N6O4
Molecular Weight712.81 g/mol
Exact Mass712.28
IUPAC Nameethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cncc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(-c5cccnc5)cc(-c5cncc(NC(=O)OCC)c5)c4)c3)c2)c1
InChIInChI=1S/C44H36N6O4/c1-3-53-43(51)49-41-21-39(25-47-27-41)37-17-33(15-35(19-37)31-10-6-12-45-23-31)29-8-5-9-30(14-29)34-16-36(32-11-7-13-46-24-32)20-38(18-34)40-22-42(28-48-26-40)50-44(52)54-4-2/h5-28H,3-4H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyAYKUEMOLNNUSFO-UHFFFAOYSA-N
XLogP10.41
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate 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 ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate (CID 139448713) is ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate is CCOC(=O)Nc1cncc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(-c5cccnc5)cc(-c5cncc(NC(=O)OCC)c5)c4)c3)c2)c1.
What is the InChIKey of ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate?
The InChIKey is AYKUEMOLNNUSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6O4/c1-3-53-43(51)49-41-21-39(25-47-27-41)37-17-33(15-35(19-37)31-10-6-12-45-23-31)29-8-5-9-30(14-29)34-16-36(32-11-7-13-46-24-32)20-38(18-34)40-22-42(28-48-26-40)50-44(52)54-4-2/h5-28H,3-4H2,1-2H3,(H,49,51)(H,50,52).
What are the key properties of ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate?
ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate has a molecular weight of 712.81 g/mol, XLogP of 10.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 139448713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).