1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline

C25H19ClN2O — CID 175032072

IUPAC1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline
SMILESCOc1cccc(-c2nccc3ccccc23)c1.Clc1nccc2ccccc12
InChIInChI=1S/C16H13NO.C9H6ClN/c1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16;10-9-8-4-2-1-3-7(8)5-6-11-9/h2-11H,1H3;1-6H
InChIKeySRBZZIOWTHYVTM-UHFFFAOYSA-N
MW398.89 g/mol
LogP6.80
Rot. Bonds2

About 1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline

1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline (PubChem CID 175032072) has the molecular formula C25H19ClN2O and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline.

Molecular Properties

Compound Name1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline
PubChem CID175032072
Molecular FormulaC25H19ClN2O
Molecular Weight398.89 g/mol
Exact Mass398.12
IUPAC Name1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline
SMILESCOc1cccc(-c2nccc3ccccc23)c1.Clc1nccc2ccccc12
InChIInChI=1S/C16H13NO.C9H6ClN/c1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16;10-9-8-4-2-1-3-7(8)5-6-11-9/h2-11H,1H3;1-6H
InChIKeySRBZZIOWTHYVTM-UHFFFAOYSA-N
XLogP6.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 56.80
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

7-methoxy-1-phenylisoquinoline
CID 86087026
(3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline
CID 157431624
1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline
CID 175029706
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
3,4-bis(3-methoxyphenyl)isoquinoline
CID 177415076
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
[3-(7-methoxyisoquinolin-1-yl)phenyl]methanamine
CID 116995305
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
CID 153428960
4-chloro-3-iodo-2-(3-methoxyphenyl)quinoline
CID 139213784
carbanide;iridium;1-phenylisoquinoline
CID 166502152
3-(3-methoxyphenyl)-1-methylnaphthalene
CID 59399504

Frequently Asked Questions

What is the IUPAC name of 1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline?
The IUPAC name of 1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline (CID 175032072) is 1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline.
What is the SMILES notation for 1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline?
The canonical SMILES for 1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline is COc1cccc(-c2nccc3ccccc23)c1.Clc1nccc2ccccc12.
What is the InChIKey of 1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline?
The InChIKey is SRBZZIOWTHYVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO.C9H6ClN/c1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16;10-9-8-4-2-1-3-7(8)5-6-11-9/h2-11H,1H3;1-6H.
What are the key properties of 1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline?
1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline has a molecular weight of 398.89 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline is sourced from PubChem (CID 175032072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).