ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate

C29H35N3O3 — CID 71239546

IUPACethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(C(Nc2nc3ccccc3cc2C)C2CC(C)(C)C2)cc1
InChIInChI=1S/C29H35N3O3/c1-5-35-25(33)14-15-30-28(34)21-12-10-20(11-13-21)26(23-17-29(3,4)18-23)32-27-19(2)16-22-8-6-7-9-24(22)31-27/h6-13,16,23,26H,5,14-15,17-18H2,1-4H3,(H,30,34)(H,31,32)
InChIKeyAOFOWQADJRUAPV-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.82
Rot. Bonds9

About ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate

ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate (PubChem CID 71239546) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate
PubChem CID71239546
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Nameethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(C(Nc2nc3ccccc3cc2C)C2CC(C)(C)C2)cc1
InChIInChI=1S/C29H35N3O3/c1-5-35-25(33)14-15-30-28(34)21-12-10-20(11-13-21)26(23-17-29(3,4)18-23)32-27-19(2)16-22-8-6-7-9-24(22)31-27/h6-13,16,23,26H,5,14-15,17-18H2,1-4H3,(H,30,34)(H,31,32)
InChIKeyAOFOWQADJRUAPV-UHFFFAOYSA-N
XLogP5.82
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate (CID 71239546) is ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(C(Nc2nc3ccccc3cc2C)C2CC(C)(C)C2)cc1.
What is the InChIKey of ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate?
The InChIKey is AOFOWQADJRUAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-5-35-25(33)14-15-30-28(34)21-12-10-20(11-13-21)26(23-17-29(3,4)18-23)32-27-19(2)16-22-8-6-7-9-24(22)31-27/h6-13,16,23,26H,5,14-15,17-18H2,1-4H3,(H,30,34)(H,31,32).
What are the key properties of ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate?
ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate has a molecular weight of 473.62 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 71239546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).