4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane

C22H21ClN2O2 — CID 161458403

IUPAC4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane
SMILESC.COc1cc2cncc(Cc3cc4ccccc4nc3Cl)c2cc1OC
InChIInChI=1S/C21H17ClN2O2.CH4/c1-25-19-9-16-12-23-11-15(17(16)10-20(19)26-2)8-14-7-13-5-3-4-6-18(13)24-21(14)22;/h3-7,9-12H,8H2,1-2H3;1H4
InChIKeyWBLVXKBEEQDOLC-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.68
Rot. Bonds4

About 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane

4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane (PubChem CID 161458403) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane.

Molecular Properties

Compound Name4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane
PubChem CID161458403
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane
SMILESC.COc1cc2cncc(Cc3cc4ccccc4nc3Cl)c2cc1OC
InChIInChI=1S/C21H17ClN2O2.CH4/c1-25-19-9-16-12-23-11-15(17(16)10-20(19)26-2)8-14-7-13-5-3-4-6-18(13)24-21(14)22;/h3-7,9-12H,8H2,1-2H3;1H4
InChIKeyWBLVXKBEEQDOLC-UHFFFAOYSA-N
XLogP5.68
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-7-methoxy-4-(quinolin-3-ylmethyl)isoquinoline;methane
CID 159414257
4-[(8-ethoxyquinolin-2-yl)methyl]-6,7-dimethoxyisoquinoline;methane
CID 158617122
2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
CID 8719856
3-benzyl-2-chloroquinoline
CID 14001237
4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate
CID 53426222
2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline
CID 8719857
2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane
CID 144620268
2-chloro-3-(2-methoxyphenyl)quinoline
CID 13200184
(2-chloroquinolin-3-yl)methanamine
CID 71748539
2-chloro-3-(2-methoxyethoxymethyl)quinoline
CID 54938690
(2-chloroquinolin-3-yl)methyl methanesulfonate
CID 22388059
6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one
CID 74539560

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane?
The IUPAC name of 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane (CID 161458403) is 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane.
What is the SMILES notation for 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane?
The canonical SMILES for 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane is C.COc1cc2cncc(Cc3cc4ccccc4nc3Cl)c2cc1OC.
What is the InChIKey of 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane?
The InChIKey is WBLVXKBEEQDOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2.CH4/c1-25-19-9-16-12-23-11-15(17(16)10-20(19)26-2)8-14-7-13-5-3-4-6-18(13)24-21(14)22;/h3-7,9-12H,8H2,1-2H3;1H4.
What are the key properties of 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane?
4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane has a molecular weight of 380.88 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane is sourced from PubChem (CID 161458403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).