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

C23H37N5O3 — CID 110199564

IUPACN-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(Cc2cccnc2)CCCC(C(=O)NCCCN2CCOCC2)CCN1
InChIInChI=1S/C23H37N5O3/c29-22-7-13-28(19-20-4-1-8-24-18-20)11-2-5-21(6-10-25-22)23(30)26-9-3-12-27-14-16-31-17-15-27/h1,4,8,18,21H,2-3,5-7,9-17,19H2,(H,25,29)(H,26,30)
InChIKeySEFUBDCFUNQCIH-UHFFFAOYSA-N
MW431.58 g/mol
LogP1.03
Rot. Bonds7

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

N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199564) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199564
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC NameN-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(Cc2cccnc2)CCCC(C(=O)NCCCN2CCOCC2)CCN1
InChIInChI=1S/C23H37N5O3/c29-22-7-13-28(19-20-4-1-8-24-18-20)11-2-5-21(6-10-25-22)23(30)26-9-3-12-27-14-16-31-17-15-27/h1,4,8,18,21H,2-3,5-7,9-17,19H2,(H,25,29)(H,26,30)
InChIKeySEFUBDCFUNQCIH-UHFFFAOYSA-N
XLogP1.03
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199556
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
N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199568
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
1-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199822
N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199528
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-3-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199888
(3S)-1-[(4-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 38103352
1-(3-morpholin-4-ylpropyl)-3-(pyridin-3-ylmethyl)urea
CID 127566290
(4R)-N-(3-morpholin-4-ylpropyl)azepane-4-carboxamide
CID 125446683
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (CID 110199564) is N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(Cc2cccnc2)CCCC(C(=O)NCCCN2CCOCC2)CCN1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is SEFUBDCFUNQCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c29-22-7-13-28(19-20-4-1-8-24-18-20)11-2-5-21(6-10-25-22)23(30)26-9-3-12-27-14-16-31-17-15-27/h1,4,8,18,21H,2-3,5-7,9-17,19H2,(H,25,29)(H,26,30).
What are the key properties of N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).