[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride

C19H25ClN4O3 — CID 140515620

IUPAC[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride
SMILESCNC(=O)COC(=O)NCC1CCN(c2nccc3ccccc23)CC1.Cl
InChIInChI=1S/C19H24N4O3.ClH/c1-20-17(24)13-26-19(25)22-12-14-7-10-23(11-8-14)18-16-5-3-2-4-15(16)6-9-21-18;/h2-6,9,14H,7-8,10-13H2,1H3,(H,20,24)(H,22,25);1H
InChIKeyGASBAQVAJIODLL-UHFFFAOYSA-N
MW392.89 g/mol
LogP2.35
Rot. Bonds5

About [2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride

[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride (PubChem CID 140515620) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride
PubChem CID140515620
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride
SMILESCNC(=O)COC(=O)NCC1CCN(c2nccc3ccccc23)CC1.Cl
InChIInChI=1S/C19H24N4O3.ClH/c1-20-17(24)13-26-19(25)22-12-14-7-10-23(11-8-14)18-16-5-3-2-4-15(16)6-9-21-18;/h2-6,9,14H,7-8,10-13H2,1H3,(H,20,24)(H,22,25);1H
InChIKeyGASBAQVAJIODLL-UHFFFAOYSA-N
XLogP2.35
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride
CID 66629588
2-(1-isoquinolin-1-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 67136222
propyl N-(1-isoquinolin-1-ylpiperidin-4-yl)carbamate
CID 174501315
2-(1-isoquinolin-1-ylpiperidin-4-yl)oxyethanol
CID 82691067
[2-(methylamino)-2-oxoethyl] N-[2-[1-(6-cyclopropyl-2-pyridinyl)piperidin-4-yl]ethyl]carbamate
CID 68574272
[2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate
CID 141225630
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
(1-isoquinolin-1-ylpyrrolidin-3-yl)methanamine
CID 115492061
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
[2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate
CID 58032707
1-ethyl-3-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]urea
CID 24735472

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride?
The IUPAC name of [2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride (CID 140515620) is [2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride is CNC(=O)COC(=O)NCC1CCN(c2nccc3ccccc23)CC1.Cl.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride?
The InChIKey is GASBAQVAJIODLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.ClH/c1-20-17(24)13-26-19(25)22-12-14-7-10-23(11-8-14)18-16-5-3-2-4-15(16)6-9-21-18;/h2-6,9,14H,7-8,10-13H2,1H3,(H,20,24)(H,22,25);1H.
What are the key properties of [2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride?
[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride is sourced from PubChem (CID 140515620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).