[4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C19H21ClN2O3 — CID 125177872

IUPAC[4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESNCCCOc1ccc(C(=O)N2Cc3ccccc3[C@H](O)C2)cc1Cl
InChIInChI=1S/C19H21ClN2O3/c20-16-10-13(6-7-18(16)25-9-3-8-21)19(24)22-11-14-4-1-2-5-15(14)17(23)12-22/h1-2,4-7,10,17,23H,3,8-9,11-12,21H2/t17-/m1/s1
InChIKeySUBBRDSGEASUJS-QGZVFWFLSA-N
MW360.84 g/mol
LogP2.76
Rot. Bonds5

About [4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 125177872) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is [4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID125177872
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name[4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESNCCCOc1ccc(C(=O)N2Cc3ccccc3[C@H](O)C2)cc1Cl
InChIInChI=1S/C19H21ClN2O3/c20-16-10-13(6-7-18(16)25-9-3-8-21)19(24)22-11-14-4-1-2-5-15(14)17(23)12-22/h1-2,4-7,10,17,23H,3,8-9,11-12,21H2/t17-/m1/s1
InChIKeySUBBRDSGEASUJS-QGZVFWFLSA-N
XLogP2.76
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179048
1-ethyl-4-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-2-one
CID 96575454
[3-(3-aminopropoxy)-4-methylphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 118768901
(3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one
CID 125166515
1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione
CID 96580871
(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 70711621
[4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium
CID 159005336
2-(4-chlorophenoxy)-1-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 75449991
(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70774986
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
CID 156606721
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
4-[4-(4-aminobutoxy)-3-chlorophenyl]-4-iminobutanamide
CID 143275681

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 125177872) is [4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is NCCCOc1ccc(C(=O)N2Cc3ccccc3[C@H](O)C2)cc1Cl.
What is the InChIKey of [4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is SUBBRDSGEASUJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c20-16-10-13(6-7-18(16)25-9-3-8-21)19(24)22-11-14-4-1-2-5-15(14)17(23)12-22/h1-2,4-7,10,17,23H,3,8-9,11-12,21H2/t17-/m1/s1.
What are the key properties of [4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 360.84 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 125177872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).