3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide

C25H27N3O — CID 42292030

IUPAC3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
SMILESCc1ccc(CCC(=O)Nc2ccc3c(c2)CN(Cc2ccncc2)CC3)cc1
InChIInChI=1S/C25H27N3O/c1-19-2-4-20(5-3-19)6-9-25(29)27-24-8-7-22-12-15-28(18-23(22)16-24)17-21-10-13-26-14-11-21/h2-5,7-8,10-11,13-14,16H,6,9,12,15,17-18H2,1H3,(H,27,29)
InChIKeyMSLZGTADIGYWIY-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.52
Rot. Bonds6

About 3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide

3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide (PubChem CID 42292030) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
PubChem CID42292030
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
SMILESCc1ccc(CCC(=O)Nc2ccc3c(c2)CN(Cc2ccncc2)CC3)cc1
InChIInChI=1S/C25H27N3O/c1-19-2-4-20(5-3-19)6-9-25(29)27-24-8-7-22-12-15-28(18-23(22)16-24)17-21-10-13-26-14-11-21/h2-5,7-8,10-11,13-14,16H,6,9,12,15,17-18H2,1H3,(H,27,29)
InChIKeyMSLZGTADIGYWIY-UHFFFAOYSA-N
XLogP4.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-N-[2-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 42592111
3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 26398634
3-(4-methylphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
CID 119581012
3-(4-methylphenyl)-N-[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanamide
CID 110303864
N,3-bis(4-methylphenyl)propanamide
CID 19220434
N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide
CID 42558013
4-[3-(4-methylphenyl)propanoylamino]pyridine-2-carboxylic acid
CID 63650622
3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
CID 16929997
3-(4-methylphenyl)-N-(2-phenyl-3H-indol-6-yl)propanamide
CID 153469815
3-(4-methylphenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 110303450
3-(4-methylphenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)propanamide
CID 110303774
N-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanamide
CID 4239191

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The IUPAC name of 3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide (CID 42292030) is 3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide is Cc1ccc(CCC(=O)Nc2ccc3c(c2)CN(Cc2ccncc2)CC3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The InChIKey is MSLZGTADIGYWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-19-2-4-20(5-3-19)6-9-25(29)27-24-8-7-22-12-15-28(18-23(22)16-24)17-21-10-13-26-14-11-21/h2-5,7-8,10-11,13-14,16H,6,9,12,15,17-18H2,1H3,(H,27,29).
What are the key properties of 3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide has a molecular weight of 385.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide is sourced from PubChem (CID 42292030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).