6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one

C20H21N3O — CID 59290709

IUPAC6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(N[C@@H]3CCN(Cc4ccccc4)C3)ccc12
InChIInChI=1S/C20H21N3O/c24-20-19-7-6-17(12-16(19)8-10-21-20)22-18-9-11-23(14-18)13-15-4-2-1-3-5-15/h1-8,10,12,18,22H,9,11,13-14H2,(H,21,24)/t18-/m1/s1
InChIKeyRGYMTQXWLQOOLF-GOSISDBHSA-N
MW319.41 g/mol
LogP3.21
Rot. Bonds4

About 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one

6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one (PubChem CID 59290709) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one
PubChem CID59290709
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(N[C@@H]3CCN(Cc4ccccc4)C3)ccc12
InChIInChI=1S/C20H21N3O/c24-20-19-7-6-17(12-16(19)8-10-21-20)22-18-9-11-23(14-18)13-15-4-2-1-3-5-15/h1-8,10,12,18,22H,9,11,13-14H2,(H,21,24)/t18-/m1/s1
InChIKeyRGYMTQXWLQOOLF-GOSISDBHSA-N
XLogP3.21
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290566
6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290703
6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593607
6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68592793
6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68591678
6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593049
N-[(3S)-1-benzylpyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 95719332
7-[(1-benzylpyrrolidin-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 84591356
(3S)-1-benzyl-N-(3-fluorophenyl)pyrrolidin-3-amine
CID 29080908
1-benzyl-N-(3-bromo-4-fluorophenyl)pyrrolidin-3-amine
CID 104776249
1-benzyl-N-(3,5-dimethylphenyl)pyrrolidin-3-amine
CID 43150672
6-(azepan-4-ylamino)-2H-isoquinolin-1-one
CID 59290710

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one (CID 59290709) is 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(N[C@@H]3CCN(Cc4ccccc4)C3)ccc12.
What is the InChIKey of 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is RGYMTQXWLQOOLF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O/c24-20-19-7-6-17(12-16(19)8-10-21-20)22-18-9-11-23(14-18)13-15-4-2-1-3-5-15/h1-8,10,12,18,22H,9,11,13-14H2,(H,21,24)/t18-/m1/s1.
What are the key properties of 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one?
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 319.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 59290709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).