N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide

C24H24ClN5O2 — CID 166200385

IUPACN-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide
SMILESO=C(NCCN1CCc2ccccc2C1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C24H24ClN5O2/c25-20-8-9-22(27-15-20)29-23(31)18-6-3-7-21(14-18)28-24(32)26-11-13-30-12-10-17-4-1-2-5-19(17)16-30/h1-9,14-15H,10-13,16H2,(H2,26,28,32)(H,27,29,31)
InChIKeyGDOWWIHJUTWXRW-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.17
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide

N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide (PubChem CID 166200385) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide
PubChem CID166200385
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide
SMILESO=C(NCCN1CCc2ccccc2C1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C24H24ClN5O2/c25-20-8-9-22(27-15-20)29-23(31)18-6-3-7-21(14-18)28-24(32)26-11-13-30-12-10-17-4-1-2-5-19(17)16-30/h1-9,14-15H,10-13,16H2,(H2,26,28,32)(H,27,29,31)
InChIKeyGDOWWIHJUTWXRW-UHFFFAOYSA-N
XLogP4.17
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 39753707
3-benzamido-N-(5-chloro-2-pyridinyl)benzamide
CID 3929829
3-acetamido-N-(5-chloro-2-pyridinyl)benzamide
CID 13177093
3-[(1-benzyl-3-phenylpyrrolidin-3-yl)carbamoylamino]-N-(5-chloro-2-pyridinyl)benzamide
CID 166338478
N-(5-chloro-2-pyridinyl)-3-[[2-oxo-2-(quinolin-3-ylamino)ethyl]carbamoylamino]benzamide
CID 166338326
N-(5-chloro-2-pyridinyl)-3-(pyrrolidin-3-ylcarbamoylamino)benzamide
CID 166338346
N-(5-chloro-2-pyridinyl)-3-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]carbamoylamino]benzamide
CID 166231263
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
CID 58958058
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea
CID 86847003
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
CID 78879918
N-(5-chloro-2-pyridinyl)-3-[(3-methylpyrrolidin-3-yl)carbamoylamino]benzamide
CID 166243490

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide (CID 166200385) is N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide is O=C(NCCN1CCc2ccccc2C1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide?
The InChIKey is GDOWWIHJUTWXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c25-20-8-9-22(27-15-20)29-23(31)18-6-3-7-21(14-18)28-24(32)26-11-13-30-12-10-17-4-1-2-5-19(17)16-30/h1-9,14-15H,10-13,16H2,(H2,26,28,32)(H,27,29,31).
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide?
N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide has a molecular weight of 449.94 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoylamino]benzamide is sourced from PubChem (CID 166200385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).