1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

C28H36N4O3 — CID 110200078

IUPAC1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCN2CCc3ccccc3C2)CCN1
InChIInChI=1S/C28H36N4O3/c33-26-14-19-32(28(35)24-8-2-1-3-9-24)17-6-11-23(12-15-29-26)27(34)30-16-20-31-18-13-22-7-4-5-10-25(22)21-31/h1-5,7-10,23H,6,11-21H2,(H,29,33)(H,30,34)
InChIKeyBFRMJDZTBPICTP-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.61
Rot. Bonds5

About 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110200078) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110200078
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCN2CCc3ccccc3C2)CCN1
InChIInChI=1S/C28H36N4O3/c33-26-14-19-32(28(35)24-8-2-1-3-9-24)17-6-11-23(12-15-29-26)27(34)30-16-20-31-18-13-22-7-4-5-10-25(22)21-31/h1-5,7-10,23H,6,11-21H2,(H,29,33)(H,30,34)
InChIKeyBFRMJDZTBPICTP-UHFFFAOYSA-N
XLogP2.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200066
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 119850140
5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110200060
1-benzoyl-N-(2-piperazin-1-ylethyl)piperidine-4-carboxamide;hydrochloride
CID 119447778
1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199999
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
(2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632475
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-2-carboxamide
CID 119850094
1-benzoyl-N-[2-(4-ethylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 154800157

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110200078) is 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCN2CCc3ccccc3C2)CCN1.
What is the InChIKey of 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is BFRMJDZTBPICTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c33-26-14-19-32(28(35)24-8-2-1-3-9-24)17-6-11-23(12-15-29-26)27(34)30-16-20-31-18-13-22-7-4-5-10-25(22)21-31/h1-5,7-10,23H,6,11-21H2,(H,29,33)(H,30,34).
What are the key properties of 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110200078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).