N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide

C17H19ClN4O2 — CID 118791022

IUPACN-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C17H19ClN4O2/c1-11(23)21-16(7-13-8-19-10-20-13)17(24)22-6-5-14-12(9-22)3-2-4-15(14)18/h2-4,8,10,16H,5-7,9H2,1H3,(H,19,20)(H,21,23)/t16-/m0/s1
InChIKeyWCFIYXANIRPKPF-INIZCTEOSA-N
MW346.82 g/mol
LogP1.70
Rot. Bonds4

About N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide

N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide (PubChem CID 118791022) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide
PubChem CID118791022
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC NameN-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C17H19ClN4O2/c1-11(23)21-16(7-13-8-19-10-20-13)17(24)22-6-5-14-12(9-22)3-2-4-15(14)18/h2-4,8,10,16H,5-7,9H2,1H3,(H,19,20)(H,21,23)/t16-/m0/s1
InChIKeyWCFIYXANIRPKPF-INIZCTEOSA-N
XLogP1.70
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-2-yl]acetamide
CID 90647724
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
(2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one
CID 70755477
N-[(2R)-1-[4-[1-(1H-benzimidazole-4-carbonyl)piperidin-4-yl]oxypiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide
CID 171683325
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120562485
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894207
2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 90643843
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166615577
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CID 61188935

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide (CID 118791022) is N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide?
The InChIKey is WCFIYXANIRPKPF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-11(23)21-16(7-13-8-19-10-20-13)17(24)22-6-5-14-12(9-22)3-2-4-15(14)18/h2-4,8,10,16H,5-7,9H2,1H3,(H,19,20)(H,21,23)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide?
N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide has a molecular weight of 346.82 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 118791022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).