N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide

C24H32N4O3 — CID 110199568

IUPACN-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCCN(Cc2cccnc2)CCC(=O)NCC1
InChIInChI=1S/C24H32N4O3/c1-31-22-9-3-2-7-21(22)17-27-24(30)20-8-5-14-28(15-11-23(29)26-13-10-20)18-19-6-4-12-25-16-19/h2-4,6-7,9,12,16,20H,5,8,10-11,13-15,17-18H2,1H3,(H,26,29)(H,27,30)
InChIKeyHHNOQCXPVCWNDF-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.52
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide

N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199568) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199568
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCCN(Cc2cccnc2)CCC(=O)NCC1
InChIInChI=1S/C24H32N4O3/c1-31-22-9-3-2-7-21(22)17-27-24(30)20-8-5-14-28(15-11-23(29)26-13-10-20)18-19-6-4-12-25-16-19/h2-4,6-7,9,12,16,20H,5,8,10-11,13-15,17-18H2,1H3,(H,26,29)(H,27,30)
InChIKeyHHNOQCXPVCWNDF-UHFFFAOYSA-N
XLogP2.52
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199622
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
N-benzyl-1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199724
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199564
N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199726
1-[2-(2-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46600585
N-[(2-methoxyphenyl)methyl]-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 53087698
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92636739
N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199528
(3R)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95282277
N-[(2-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 70762061

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (CID 110199568) is N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is COc1ccccc1CNC(=O)C1CCCN(Cc2cccnc2)CCC(=O)NCC1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is HHNOQCXPVCWNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-31-22-9-3-2-7-21(22)17-27-24(30)20-8-5-14-28(15-11-23(29)26-13-10-20)18-19-6-4-12-25-16-19/h2-4,6-7,9,12,16,20H,5,8,10-11,13-15,17-18H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).