N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

C24H35N5O2 — CID 110199726

IUPACN-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCCn1cc(CN2CCCC(C(=O)NCc3ccccc3)CCNC(=O)CC2)c(C)n1
InChIInChI=1S/C24H35N5O2/c1-3-29-18-22(19(2)27-29)17-28-14-7-10-21(11-13-25-23(30)12-15-28)24(31)26-16-20-8-5-4-6-9-20/h4-6,8-9,18,21H,3,7,10-17H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyQFDGXTKVHIXVEM-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.64
Rot. Bonds6

About N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199726) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199726
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC NameN-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCCn1cc(CN2CCCC(C(=O)NCc3ccccc3)CCNC(=O)CC2)c(C)n1
InChIInChI=1S/C24H35N5O2/c1-3-29-18-22(19(2)27-29)17-28-14-7-10-21(11-13-25-23(30)12-15-28)24(31)26-16-20-8-5-4-6-9-20/h4-6,8-9,18,21H,3,7,10-17H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyQFDGXTKVHIXVEM-UHFFFAOYSA-N
XLogP2.64
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199568
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669
N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199528
N-[2-(1H-indol-3-yl)ethyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199515
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199556
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199726) is N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is CCn1cc(CN2CCCC(C(=O)NCc3ccccc3)CCNC(=O)CC2)c(C)n1.
What is the InChIKey of N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is QFDGXTKVHIXVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-3-29-18-22(19(2)27-29)17-28-14-7-10-21(11-13-25-23(30)12-15-28)24(31)26-16-20-8-5-4-6-9-20/h4-6,8-9,18,21H,3,7,10-17H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).