1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline

C21H22ClNO2 — CID 86683171

IUPAC1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline
SMILESCOc1ccc2c(Cl)nc(-c3ccc(CC(C)C)cc3)c(OC)c2c1
InChIInChI=1S/C21H22ClNO2/c1-13(2)11-14-5-7-15(8-6-14)19-20(25-4)18-12-16(24-3)9-10-17(18)21(22)23-19/h5-10,12-13H,11H2,1-4H3
InChIKeyIYISNCAHGCPOLN-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.77
Rot. Bonds5

About 1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline

1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline (PubChem CID 86683171) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline.

Molecular Properties

Compound Name1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline
PubChem CID86683171
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline
SMILESCOc1ccc2c(Cl)nc(-c3ccc(CC(C)C)cc3)c(OC)c2c1
InChIInChI=1S/C21H22ClNO2/c1-13(2)11-14-5-7-15(8-6-14)19-20(25-4)18-12-16(24-3)9-10-17(18)21(22)23-19/h5-10,12-13H,11H2,1-4H3
InChIKeyIYISNCAHGCPOLN-UHFFFAOYSA-N
XLogP5.77
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-7-methoxy-3,4-bis(4-methoxyphenyl)isoquinoline
CID 101082516
4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine
CID 86612230
2-chloro-5-(2-methylpropyl)pyridine;1-methoxy-4-(2-methylpropyl)benzene
CID 161342244
1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431171
[4-methoxy-2-[4-(2-methylpropyl)phenyl]phenyl]methanol
CID 172652180
1-chloro-3,4-difluoro-6-methoxyisoquinoline
CID 174525787
2-methoxy-6-[3-(2-methylpropyl)phenyl]naphthalene
CID 173309797
4-chloro-6-methoxy-1-(4-methylphenyl)phthalazine
CID 86612224
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
5-methoxy-2-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423926
4-chloro-7-methoxy-2-propan-2-ylquinazoline
CID 106584178
1-(2-chloro-4-methylpentyl)-4-methoxybenzene
CID 63017578

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline?
The IUPAC name of 1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline (CID 86683171) is 1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline.
What is the SMILES notation for 1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline?
The canonical SMILES for 1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline is COc1ccc2c(Cl)nc(-c3ccc(CC(C)C)cc3)c(OC)c2c1.
What is the InChIKey of 1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline?
The InChIKey is IYISNCAHGCPOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-13(2)11-14-5-7-15(8-6-14)19-20(25-4)18-12-16(24-3)9-10-17(18)21(22)23-19/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline?
1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline has a molecular weight of 355.87 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,6-dimethoxy-3-[4-(2-methylpropyl)phenyl]isoquinoline is sourced from PubChem (CID 86683171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).