1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

C26H31N5O3 — CID 110200066

IUPAC1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCn1c(CNC(=O)C2CCCN(C(=O)c3ccccc3)CCC(=O)NCC2)nc2ccccc21
InChIInChI=1S/C26H31N5O3/c1-30-22-12-6-5-11-21(22)29-23(30)18-28-25(33)19-10-7-16-31(17-14-24(32)27-15-13-19)26(34)20-8-3-2-4-9-20/h2-6,8-9,11-12,19H,7,10,13-18H2,1H3,(H,27,32)(H,28,33)
InChIKeyISNBZXRENJWCGI-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.64
Rot. Bonds4

About 1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110200066) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110200066
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCn1c(CNC(=O)C2CCCN(C(=O)c3ccccc3)CCC(=O)NCC2)nc2ccccc21
InChIInChI=1S/C26H31N5O3/c1-30-22-12-6-5-11-21(22)29-23(30)18-28-25(33)19-10-7-16-31(17-14-24(32)27-15-13-19)26(34)20-8-3-2-4-9-20/h2-6,8-9,11-12,19H,7,10,13-18H2,1H3,(H,27,32)(H,28,33)
InChIKeyISNBZXRENJWCGI-UHFFFAOYSA-N
XLogP2.64
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199923
1-(4-fluorobenzoyl)-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 55454693
1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200078
1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide
CID 110200079
1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200013
1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200029
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669
3-amino-N-[(1-methylbenzimidazol-2-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119834834
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]cyclohexanecarboxamide
CID 110351985
1-cyclopentyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 45171809
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110200060

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110200066) is 1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is Cn1c(CNC(=O)C2CCCN(C(=O)c3ccccc3)CCC(=O)NCC2)nc2ccccc21.
What is the InChIKey of 1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is ISNBZXRENJWCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-30-22-12-6-5-11-21(22)29-23(30)18-28-25(33)19-10-7-16-31(17-14-24(32)27-15-13-19)26(34)20-8-3-2-4-9-20/h2-6,8-9,11-12,19H,7,10,13-18H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110200066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).