N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide

C39H47N5O6 — CID 10122665

IUPACN-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
SMILESCC(C)C(NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1=O
InChIInChI=1S/C39H47N5O6/c1-27(2)37(42-38(46)36-25-30-24-31(11-12-35(30)50-36)49-22-19-43-17-20-48-21-18-43)39(47)41-33-10-6-15-44(26-34(33)45)16-13-28-7-5-8-29(23-28)32-9-3-4-14-40-32/h3-5,7-9,11-12,14,23-25,27,33,37H,6,10,13,15-22,26H2,1-2H3,(H,41,47)(H,42,46)
InChIKeyMWWBPURWIHKYSI-UHFFFAOYSA-N
MW681.83 g/mol
LogP4.35
Rot. Bonds13

About N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide

N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide (PubChem CID 10122665) has the molecular formula C39H47N5O6 and a molecular weight of 681.83 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
PubChem CID10122665
Molecular FormulaC39H47N5O6
Molecular Weight681.83 g/mol
Exact Mass681.35
IUPAC NameN-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
SMILESCC(C)C(NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1=O
InChIInChI=1S/C39H47N5O6/c1-27(2)37(42-38(46)36-25-30-24-31(11-12-35(30)50-36)49-22-19-43-17-20-48-21-18-43)39(47)41-33-10-6-15-44(26-34(33)45)16-13-28-7-5-8-29(23-28)32-9-3-4-14-40-32/h3-5,7-9,11-12,14,23-25,27,33,37H,6,10,13,15-22,26H2,1-2H3,(H,41,47)(H,42,46)
InChIKeyMWWBPURWIHKYSI-UHFFFAOYSA-N
XLogP4.35
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.83
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide (CID 10122665) is N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide is CC(C)C(NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1=O.
What is the InChIKey of N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?
The InChIKey is MWWBPURWIHKYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O6/c1-27(2)37(42-38(46)36-25-30-24-31(11-12-35(30)50-36)49-22-19-43-17-20-48-21-18-43)39(47)41-33-10-6-15-44(26-34(33)45)16-13-28-7-5-8-29(23-28)32-9-3-4-14-40-32/h3-5,7-9,11-12,14,23-25,27,33,37H,6,10,13,15-22,26H2,1-2H3,(H,41,47)(H,42,46).
What are the key properties of N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?
N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide has a molecular weight of 681.83 g/mol, XLogP of 4.35, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10122665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).