2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid

C19H16Cl2N2O2 — CID 149150681

IUPAC2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)Cc1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C19H16Cl2N2O2/c20-17-9-22-19(21)16-8-14(6-7-15(16)17)11-23(12-18(24)25)10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,24,25)
InChIKeyPVSMGMIQTFYTLG-UHFFFAOYSA-N
MW375.26 g/mol
LogP4.63
Rot. Bonds6

About 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid

2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid (PubChem CID 149150681) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid
PubChem CID149150681
Molecular FormulaC19H16Cl2N2O2
Molecular Weight375.26 g/mol
Exact Mass374.06
IUPAC Name2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)Cc1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C19H16Cl2N2O2/c20-17-9-22-19(21)16-8-14(6-7-15(16)17)11-23(12-18(24)25)10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,24,25)
InChIKeyPVSMGMIQTFYTLG-UHFFFAOYSA-N
XLogP4.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate
CID 18698356
tert-butyl 2-[N-[(1,4-dichloroisoquinolin-7-yl)methyl]-2-methylanilino]acetate
CID 18698323
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
(1,4-dichloroisoquinoline-7-carbonyl)chloranium
CID 142075203
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide
CID 160572687
2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid
CID 11445219
2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 21460485
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid (CID 149150681) is 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1)Cc1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid?
The InChIKey is PVSMGMIQTFYTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c20-17-9-22-19(21)16-8-14(6-7-15(16)17)11-23(12-18(24)25)10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,24,25).
What are the key properties of 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid?
2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid has a molecular weight of 375.26 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(1,4-dichloroisoquinolin-7-yl)methyl]amino]acetic acid is sourced from PubChem (CID 149150681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).