1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide

C25H33N5O4 — CID 110199754

IUPAC1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide
SMILESCCOc1ccccc1NC(=O)N1CCCC(C(=O)NCc2ccncc2)CCNC(=O)CC1
InChIInChI=1S/C25H33N5O4/c1-2-34-22-8-4-3-7-21(22)29-25(33)30-16-5-6-20(11-15-27-23(31)12-17-30)24(32)28-18-19-9-13-26-14-10-19/h3-4,7-10,13-14,20H,2,5-6,11-12,15-18H2,1H3,(H,27,31)(H,28,32)(H,29,33)
InChIKeyQTMJDUHXXFISKR-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.94
Rot. Bonds6

About 1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide

1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide (PubChem CID 110199754) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide.

Molecular Properties

Compound Name1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide
PubChem CID110199754
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide
SMILESCCOc1ccccc1NC(=O)N1CCCC(C(=O)NCc2ccncc2)CCNC(=O)CC1
InChIInChI=1S/C25H33N5O4/c1-2-34-22-8-4-3-7-21(22)29-25(33)30-16-5-6-20(11-15-27-23(31)12-17-30)24(32)28-18-19-9-13-26-14-10-19/h3-4,7-10,13-14,20H,2,5-6,11-12,15-18H2,1H3,(H,27,31)(H,28,32)(H,29,33)
InChIKeyQTMJDUHXXFISKR-UHFFFAOYSA-N
XLogP2.94
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
(3S)-1-N-benzyl-3-N-(2-ethoxyphenyl)piperidine-1,3-dicarboxamide
CID 7435314
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669
(3S)-3-N-[(4-fluorophenyl)methyl]-1-N-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 51687287
4-cyclopropylidene-N-(2-ethoxyphenyl)piperidine-1-carboxamide
CID 121187160
4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199763
4-N-(2-methoxyphenyl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148921
N'-(2-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947846
N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199568
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200066
N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199726

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide?
The IUPAC name of 1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide (CID 110199754) is 1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide.
What is the SMILES notation for 1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide?
The canonical SMILES for 1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide is CCOc1ccccc1NC(=O)N1CCCC(C(=O)NCc2ccncc2)CCNC(=O)CC1.
What is the InChIKey of 1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide?
The InChIKey is QTMJDUHXXFISKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-2-34-22-8-4-3-7-21(22)29-25(33)30-16-5-6-20(11-15-27-23(31)12-17-30)24(32)28-18-19-9-13-26-14-10-19/h3-4,7-10,13-14,20H,2,5-6,11-12,15-18H2,1H3,(H,27,31)(H,28,32)(H,29,33).
What are the key properties of 1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide?
1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide has a molecular weight of 467.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide is sourced from PubChem (CID 110199754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).