N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide

C24H29N3O2 — CID 25216683

IUPACN-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)cc1
InChIInChI=1S/C24H29N3O2/c1-17-4-3-12-26(17)14-15-27-13-11-21-16-20(9-10-22(21)24(27)29)18-5-7-19(8-6-18)23(28)25-2/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,25,28)/t17-/m1/s1
InChIKeyCNMAKXCQNYZOPH-QGZVFWFLSA-N
MW391.52 g/mol
LogP3.20
Rot. Bonds5

About N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide

N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide (PubChem CID 25216683) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
PubChem CID25216683
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)cc1
InChIInChI=1S/C24H29N3O2/c1-17-4-3-12-26(17)14-15-27-13-11-21-16-20(9-10-22(21)24(27)29)18-5-7-19(8-6-18)23(28)25-2/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,25,28)/t17-/m1/s1
InChIKeyCNMAKXCQNYZOPH-QGZVFWFLSA-N
XLogP3.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide?
The IUPAC name of N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide (CID 25216683) is N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide.
What is the SMILES notation for N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide?
The canonical SMILES for N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide is CNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)cc1.
What is the InChIKey of N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide?
The InChIKey is CNMAKXCQNYZOPH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-17-4-3-12-26(17)14-15-27-13-11-21-16-20(9-10-22(21)24(27)29)18-5-7-19(8-6-18)23(28)25-2/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,25,28)/t17-/m1/s1.
What are the key properties of N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide?
N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide has a molecular weight of 391.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide is sourced from PubChem (CID 25216683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).