4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide

C24H39N5O2 — CID 110199556

IUPAC4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(Cc2ccncc2)CCCC(C(=O)NCCCN2CCCCC2)CCN1
InChIInChI=1S/C24H39N5O2/c30-23-10-19-29(20-21-7-12-25-13-8-21)17-4-6-22(9-14-26-23)24(31)27-11-5-18-28-15-2-1-3-16-28/h7-8,12-13,22H,1-6,9-11,14-20H2,(H,26,30)(H,27,31)
InChIKeyHYNRAQTUBVGVOY-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.18
Rot. Bonds7

About 4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide

4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199556) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199556
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC Name4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(Cc2ccncc2)CCCC(C(=O)NCCCN2CCCCC2)CCN1
InChIInChI=1S/C24H39N5O2/c30-23-10-19-29(20-21-7-12-25-13-8-21)17-4-6-22(9-14-26-23)24(31)27-11-5-18-28-15-2-1-3-16-28/h7-8,12-13,22H,1-6,9-11,14-20H2,(H,26,30)(H,27,31)
InChIKeyHYNRAQTUBVGVOY-UHFFFAOYSA-N
XLogP2.18
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199528
N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199564
N-[2-(1H-indol-3-yl)ethyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199515
9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199516
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
N-[3-(azepan-1-yl)propyl]-1-pyridin-4-ylpiperidine-3-carboxamide
CID 46384657
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200013
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199537
N-butyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45204948
N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199568

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (CID 110199556) is 4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(Cc2ccncc2)CCCC(C(=O)NCCCN2CCCCC2)CCN1.
What is the InChIKey of 4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is HYNRAQTUBVGVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c30-23-10-19-29(20-21-7-12-25-13-8-21)17-4-6-22(9-14-26-23)24(31)27-11-5-18-28-15-2-1-3-16-28/h7-8,12-13,22H,1-6,9-11,14-20H2,(H,26,30)(H,27,31).
What are the key properties of 4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).