ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate

C35H41N3O5 — CID 66777552

IUPACethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(-c4cccnc4OC)cc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C35H41N3O5/c1-5-42-31(39)19-21-38(3)35(40)25-13-16-27(17-14-25)37-32(24-10-7-6-8-11-24)33-23(2)29-22-26(15-18-30(29)43-33)28-12-9-20-36-34(28)41-4/h9,12-18,20,22,24,32,37H,5-8,10-11,19,21H2,1-4H3
InChIKeyIDLKZJOUCFLVLT-UHFFFAOYSA-N
MW583.73 g/mol
LogP7.57
Rot. Bonds11

About ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate

ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 66777552) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
PubChem CID66777552
Molecular FormulaC35H41N3O5
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC Nameethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(-c4cccnc4OC)cc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C35H41N3O5/c1-5-42-31(39)19-21-38(3)35(40)25-13-16-27(17-14-25)37-32(24-10-7-6-8-11-24)33-23(2)29-22-26(15-18-30(29)43-33)28-12-9-20-36-34(28)41-4/h9,12-18,20,22,24,32,37H,5-8,10-11,19,21H2,1-4H3
InChIKeyIDLKZJOUCFLVLT-UHFFFAOYSA-N
XLogP7.57
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate with MolForge

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Related Compounds

CID 44374493
CID 44374493
CID 71251176
CID 71251176
CID 11754694
CID 11754694
CID 852714
CID 852714
CID 16193683
CID 16193683
CID 16737509
CID 16737509
CID 22274462
CID 22274462
CID 22274469
CID 22274469
CID 22274472
CID 22274472
CID 22274481
CID 22274481
CID 22274699
CID 22274699
CID 44374695
CID 44374695

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate (CID 66777552) is ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(-c4cccnc4OC)cc3c2C)C2CCCCC2)cc1.
What is the InChIKey of ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
The InChIKey is IDLKZJOUCFLVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-5-42-31(39)19-21-38(3)35(40)25-13-16-27(17-14-25)37-32(24-10-7-6-8-11-24)33-23(2)29-22-26(15-18-30(29)43-33)28-12-9-20-36-34(28)41-4/h9,12-18,20,22,24,32,37H,5-8,10-11,19,21H2,1-4H3.
What are the key properties of ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 583.73 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[cyclohexyl-[5-(2-methoxy-3-pyridinyl)-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 66777552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).