6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one

C20H27N3O3 — CID 24999621

IUPAC6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1
InChIInChI=1S/C20H27N3O3/c1-13(2)11-18(21)20(25)23-9-6-15(7-10-23)26-16-3-4-17-14(12-16)5-8-22-19(17)24/h3-5,8,12-13,15,18H,6-7,9-11,21H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyDYUZWMTWBYDDGQ-SFHVURJKSA-N
MW357.45 g/mol
LogP2.27
Rot. Bonds5

About 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one

6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one (PubChem CID 24999621) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
PubChem CID24999621
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1
InChIInChI=1S/C20H27N3O3/c1-13(2)11-18(21)20(25)23-9-6-15(7-10-23)26-16-3-4-17-14(12-16)5-8-22-19(17)24/h3-5,8,12-13,15,18H,6-7,9-11,21H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyDYUZWMTWBYDDGQ-SFHVURJKSA-N
XLogP2.27
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one
CID 25109597
6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one
CID 59667354
6-[(1R,3S)-3-[[ethyl(methyl)amino]methyl]cyclopentyl]oxy-2H-isoquinolin-1-one
CID 59667352
(2R)-2-amino-3-methoxy-1-[4-(4-methoxyphenoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 154897114
(2S)-2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-4-methylpentan-1-one
CID 110482490
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
(2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 100645710
6-[3-[(cyclopropylamino)methyl]cyclopentyl]oxy-2H-isoquinolin-1-one
CID 66941212
7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 24999315
(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]propan-1-one
CID 67529016
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089
(2R)-2-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67530037

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one (CID 24999621) is 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one is CC(C)C[C@H](N)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1.
What is the InChIKey of 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is DYUZWMTWBYDDGQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13(2)11-18(21)20(25)23-9-6-15(7-10-23)26-16-3-4-17-14(12-16)5-8-22-19(17)24/h3-5,8,12-13,15,18H,6-7,9-11,21H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 357.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 24999621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).