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

C23H26N2 — CID 1237038

IUPAC1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(CC2=NC(C)(C)Cc3ccccc32)=N1
InChIInChI=1S/C23H26N2/c1-22(2)14-16-9-5-7-11-18(16)20(24-22)13-21-19-12-8-6-10-17(19)15-23(3,4)25-21/h5-12H,13-15H2,1-4H3
InChIKeyNFIQASNOMLZSGR-UHFFFAOYSA-N
MW330.48 g/mol
LogP5.02
Rot. Bonds2

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

1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline (PubChem CID 1237038) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline.

Molecular Properties

Compound Name1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline
PubChem CID1237038
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(CC2=NC(C)(C)Cc3ccccc32)=N1
InChIInChI=1S/C23H26N2/c1-22(2)14-16-9-5-7-11-18(16)20(24-22)13-21-19-12-8-6-10-17(19)15-23(3,4)25-21/h5-12H,13-15H2,1-4H3
InChIKeyNFIQASNOMLZSGR-UHFFFAOYSA-N
XLogP5.02
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-Dihydro-1-(phenylmethyl)isoquinoline
CID 32719
1-Methyl-3,4-dihydroisoquinoline
CID 231502
2,3-Diphenyl-1,4-diazaspiro[4.5]deca-1,3-diene
CID 407360
1-Benzyl-3,4-dihydroisoquinoline hydrochloride
CID 45048805
4-(3,4-Dihydroisoquinolin-1-yl)heptanedinitrile
CID 2842456
1,3,3,6,7-Pentamethyl-3,4-dihydroisoquinoline hydrochloride
CID 16192861
3-Methyl-1-phenethyl-3,4-dihydroisoquinoline hydrochloride
CID 24747746
1-Phenyl-3,4-dihydroisoquinoline hydrochloride
CID 12220823
1-Phenyl-3,4-dihydroisoquinoline
CID 609926
1,3,3-Trimethyl-3,4-dihydroisoquinoline
CID 594161
1-(3-Cyanopropyl)-2,3,3-trimethyl-3,4-dihydroisoquinolin-2-ium iodide
CID 3078426
N-[(2,6-dimethylphenyl)(phenyl)methylene]-N-methylamine
CID 1203670

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline?
The IUPAC name of 1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline (CID 1237038) is 1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline.
What is the SMILES notation for 1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline?
The canonical SMILES for 1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline is CC1(C)Cc2ccccc2C(CC2=NC(C)(C)Cc3ccccc32)=N1.
What is the InChIKey of 1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline?
The InChIKey is NFIQASNOMLZSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2/c1-22(2)14-16-9-5-7-11-18(16)20(24-22)13-21-19-12-8-6-10-17(19)15-23(3,4)25-21/h5-12H,13-15H2,1-4H3.
What are the key properties of 1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline?
1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline has a molecular weight of 330.48 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline is sourced from PubChem (CID 1237038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).