3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one

C24H29N3O — CID 71736755

IUPAC3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc12
InChIInChI=1S/C24H29N3O/c1-17-5-4-6-21-22(17)15-23(25-24(21)28)19-9-7-18(8-10-19)16-27-13-11-20(12-14-27)26(2)3/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28)
InChIKeyZAVBKFISCRSHAT-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.03
Rot. Bonds4

About 3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one

3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 71736755) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID71736755
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc12
InChIInChI=1S/C24H29N3O/c1-17-5-4-6-21-22(17)15-23(25-24(21)28)19-9-7-18(8-10-19)16-27-13-11-20(12-14-27)26(2)3/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28)
InChIKeyZAVBKFISCRSHAT-UHFFFAOYSA-N
XLogP4.03
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one (CID 71736755) is 3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc12.
What is the InChIKey of 3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is ZAVBKFISCRSHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c1-17-5-4-6-21-22(17)15-23(25-24(21)28)19-9-7-18(8-10-19)16-27-13-11-20(12-14-27)26(2)3/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28).
What are the key properties of 3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one?
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 375.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 71736755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).