3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one

C21H23ClN2O — CID 22175618

IUPAC3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one
SMILESCCCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H23ClN2O/c1-2-3-7-12-24-19(14-23)20(15-8-5-4-6-9-15)18-13-16(22)10-11-17(18)21(24)25/h4-6,8-11,13H,2-3,7,12,14,23H2,1H3
InChIKeyTWMKFGSUBGDNIH-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.97
Rot. Bonds6

About 3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one

3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one (PubChem CID 22175618) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one
PubChem CID22175618
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one
SMILESCCCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H23ClN2O/c1-2-3-7-12-24-19(14-23)20(15-8-5-4-6-9-15)18-13-16(22)10-11-17(18)21(24)25/h4-6,8-11,13H,2-3,7,12,14,23H2,1H3
InChIKeyTWMKFGSUBGDNIH-UHFFFAOYSA-N
XLogP4.97
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bibx-79
CID 501396
Jnj-63533054
CID 2548547
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CID 2097068
1-Benzyl-4-(3-chlorobenzoyl)piperazine
CID 720140
1(2H)-Phthalazinone, 4-(p-chlorobenzyl)-2-(2-(dimethylamino)ethyl)-, hydrochloride
CID 203096
N-(1-(4-chlorophenyl)-3-(dimethylamino)propyl)-4-phenylbenzamide
CID 11663047
Calhex 231
CID 11849514
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
Benzamide derivative 11
CID 41306362
(2r)-2-Amino-3-(3-Chlorophenyl)-1-[4-(2,5-Difluorobenzoyl)piperazin-1-Yl]propan-1-One
CID 53249967
(4-Benzylpiperidin-1-yl)(3-chlorophenyl)methanone
CID 814705
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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one (CID 22175618) is 3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one is CCCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one?
The InChIKey is TWMKFGSUBGDNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-2-3-7-12-24-19(14-23)20(15-8-5-4-6-9-15)18-13-16(22)10-11-17(18)21(24)25/h4-6,8-11,13H,2-3,7,12,14,23H2,1H3.
What are the key properties of 3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one?
3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one has a molecular weight of 354.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 22175618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).