1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline

C27H34N2O4 — CID 3097504

IUPAC1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(CC1=NC(C)(C)Cc3cc(OC)c(OC)cc31)=NC(C)(C)C2
InChIInChI=1S/C27H34N2O4/c1-26(2)14-16-9-22(30-5)24(32-7)11-18(16)20(28-26)13-21-19-12-25(33-8)23(31-6)10-17(19)15-27(3,4)29-21/h9-12H,13-15H2,1-8H3
InChIKeyHNNFIMPMIKIGTR-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.06
Rot. Bonds6

About 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline

1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline (PubChem CID 3097504) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
PubChem CID3097504
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(CC1=NC(C)(C)Cc3cc(OC)c(OC)cc31)=NC(C)(C)C2
InChIInChI=1S/C27H34N2O4/c1-26(2)14-16-9-22(30-5)24(32-7)11-18(16)20(28-26)13-21-19-12-25(33-8)23(31-6)10-17(19)15-27(3,4)29-21/h9-12H,13-15H2,1-8H3
InChIKeyHNNFIMPMIKIGTR-UHFFFAOYSA-N
XLogP5.06
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline with MolForge

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Related Compounds

6,7-dimethoxy-3,3-dimethyl-1-propan-2-yl-4H-isoquinoline
CID 720207
6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline
CID 5295443
1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone
CID 90838720
1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
CID 91111798
3,3-diethyl-6,7-dimethoxy-1-methyl-4H-isoquinoline;hydrochloride
CID 52993903
4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline
CID 1393716
2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine
CID 91972670
ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate
CID 6919502
N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide
CID 4247766
6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane]
CID 685907
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate
CID 6923655

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
The IUPAC name of 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline (CID 3097504) is 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline.
What is the SMILES notation for 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
The canonical SMILES for 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline is COc1cc2c(cc1OC)C(CC1=NC(C)(C)Cc3cc(OC)c(OC)cc31)=NC(C)(C)C2.
What is the InChIKey of 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
The InChIKey is HNNFIMPMIKIGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-26(2)14-16-9-22(30-5)24(32-7)11-18(16)20(28-26)13-21-19-12-25(33-8)23(31-6)10-17(19)15-27(3,4)29-21/h9-12H,13-15H2,1-8H3.
What are the key properties of 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline has a molecular weight of 450.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline is sourced from PubChem (CID 3097504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).