N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride

C22H31ClN4O3 — CID 120578610

IUPACN-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCCCC1CNC(=O)CCN.Cl
InChIInChI=1S/C22H30N4O3.ClH/c1-16(27)25-13-10-17-6-2-3-8-19(17)20(25)14-22(29)26-12-5-4-7-18(26)15-24-21(28)9-11-23;/h2-3,6,8,10,13,18,20H,4-5,7,9,11-12,14-15,23H2,1H3,(H,24,28);1H
InChIKeyDXHPKJRHHNMTDX-UHFFFAOYSA-N
MW434.97 g/mol
LogP2.22
Rot. Bonds6

About N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride

N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride (PubChem CID 120578610) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride
PubChem CID120578610
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC NameN-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCCCC1CNC(=O)CCN.Cl
InChIInChI=1S/C22H30N4O3.ClH/c1-16(27)25-13-10-17-6-2-3-8-19(17)20(25)14-22(29)26-12-5-4-7-18(26)15-24-21(28)9-11-23;/h2-3,6,8,10,13,18,20H,4-5,7,9,11-12,14-15,23H2,1H3,(H,24,28);1H
InChIKeyDXHPKJRHHNMTDX-UHFFFAOYSA-N
XLogP2.22
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride with MolForge

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94480388
3-amino-N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579480
3-amino-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579244
3-amino-N-[[1-[2-(oxolan-2-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578616
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone
CID 94486974
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide
CID 94632794
(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
CID 94441031
N-[[1-(1-acetylpyrrolidine-2-carbonyl)piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride
CID 120580308
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119261136
3-amino-N-[[1-(3-methoxypropanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579984
3-amino-N-[[1-(4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide
CID 120579429
3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579536

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride?
The IUPAC name of N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride (CID 120578610) is N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride.
What is the SMILES notation for N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride?
The canonical SMILES for N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCCCC1CNC(=O)CCN.Cl.
What is the InChIKey of N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride?
The InChIKey is DXHPKJRHHNMTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.ClH/c1-16(27)25-13-10-17-6-2-3-8-19(17)20(25)14-22(29)26-12-5-4-7-18(26)15-24-21(28)9-11-23;/h2-3,6,8,10,13,18,20H,4-5,7,9,11-12,14-15,23H2,1H3,(H,24,28);1H.
What are the key properties of N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride?
N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride has a molecular weight of 434.97 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride is sourced from PubChem (CID 120578610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).