ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate

C41H47N3O3 — CID 56998684

IUPACethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate
SMILESCCOC(=O)CCCc1nc(C(=O)c2ccc(NC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)cc2)c2ccccn12
InChIInChI=1S/C41H47N3O3/c1-6-47-38(45)12-9-11-37-43-40(36-10-7-8-25-44(36)37)41(46)34-21-23-35(24-22-34)42-39(32-17-13-30(14-18-32)26-28(2)3)33-19-15-31(16-20-33)27-29(4)5/h7-8,10,13-25,28-29,39,42H,6,9,11-12,26-27H2,1-5H3
InChIKeyJWNHVIDKWXCRCI-UHFFFAOYSA-N
MW629.85 g/mol
LogP9.05
Rot. Bonds15

About ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate

ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate (PubChem CID 56998684) has the molecular formula C41H47N3O3 and a molecular weight of 629.85 g/mol. Its IUPAC name is ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate
PubChem CID56998684
Molecular FormulaC41H47N3O3
Molecular Weight629.85 g/mol
Exact Mass629.36
IUPAC Nameethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate
SMILESCCOC(=O)CCCc1nc(C(=O)c2ccc(NC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)cc2)c2ccccn12
InChIInChI=1S/C41H47N3O3/c1-6-47-38(45)12-9-11-37-43-40(36-10-7-8-25-44(36)37)41(46)34-21-23-35(24-22-34)42-39(32-17-13-30(14-18-32)26-28(2)3)33-19-15-31(16-20-33)27-29(4)5/h7-8,10,13-25,28-29,39,42H,6,9,11-12,26-27H2,1-5H3
InChIKeyJWNHVIDKWXCRCI-UHFFFAOYSA-N
XLogP9.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate with MolForge

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Related Compounds

4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid
CID 10886546
methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate
CID 54207573
ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-1-yl]butanoate
CID 10875915
ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate
CID 11124389
ethyl 4-[1-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indolizin-3-yl]butanoate
CID 11071852
ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate
CID 70278301
ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate
CID 142638671
4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-4-ethoxycarbonylpyrrol-1-yl]butanoic acid
CID 10817684
ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
CID 19024837
4-[1-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid
CID 11113955
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate
CID 10897067
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate
CID 10864907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate?
The IUPAC name of ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate (CID 56998684) is ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate is CCOC(=O)CCCc1nc(C(=O)c2ccc(NC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)cc2)c2ccccn12.
What is the InChIKey of ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate?
The InChIKey is JWNHVIDKWXCRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O3/c1-6-47-38(45)12-9-11-37-43-40(36-10-7-8-25-44(36)37)41(46)34-21-23-35(24-22-34)42-39(32-17-13-30(14-18-32)26-28(2)3)33-19-15-31(16-20-33)27-29(4)5/h7-8,10,13-25,28-29,39,42H,6,9,11-12,26-27H2,1-5H3.
What are the key properties of ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate?
ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate has a molecular weight of 629.85 g/mol, XLogP of 9.05, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[4-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate is sourced from PubChem (CID 56998684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).