4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline

C42H45FN2 — CID 123643523

IUPAC4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline
SMILESCC1(C)CCC(C)(C)c2cc(-c3ncc(CC4(C)CCC(C)(C)c5cc(-c6ncccc6F)ccc54)c4ccccc34)ccc21
InChIInChI=1S/C42H45FN2/c1-39(2)18-19-40(3,4)34-23-27(14-16-32(34)39)37-31-12-9-8-11-30(31)29(26-45-37)25-42(7)21-20-41(5,6)35-24-28(15-17-33(35)42)38-36(43)13-10-22-44-38/h8-17,22-24,26H,18-21,25H2,1-7H3
InChIKeyJYNRIIMOYNJFDL-UHFFFAOYSA-N
MW596.83 g/mol
LogP11.02
Rot. Bonds4

About 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline

4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline (PubChem CID 123643523) has the molecular formula C42H45FN2 and a molecular weight of 596.83 g/mol. Its IUPAC name is 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline.

Molecular Properties

Compound Name4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline
PubChem CID123643523
Molecular FormulaC42H45FN2
Molecular Weight596.83 g/mol
Exact Mass596.36
IUPAC Name4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline
SMILESCC1(C)CCC(C)(C)c2cc(-c3ncc(CC4(C)CCC(C)(C)c5cc(-c6ncccc6F)ccc54)c4ccccc34)ccc21
InChIInChI=1S/C42H45FN2/c1-39(2)18-19-40(3,4)34-23-27(14-16-32(34)39)37-31-12-9-8-11-30(31)29(26-45-37)25-42(7)21-20-41(5,6)35-24-28(15-17-33(35)42)38-36(43)13-10-22-44-38/h8-17,22-24,26H,18-21,25H2,1-7H3
InChIKeyJYNRIIMOYNJFDL-UHFFFAOYSA-N
XLogP11.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.83
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
Naphtho[2,3-h]quinoline
CID 6774
Thebenidine
CID 9133
7-(3-Fluoro-5-methylphenyl)-1,6-naphthyridine
CID 44434723
N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
CID 11158640
N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
CID 11170373
2-[5-[2,4,5-Tris(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tetrabromide
CID 44159419
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)quinoline
CID 68998740
(3S,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145958492
(3R,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145959610

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline?
The IUPAC name of 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline (CID 123643523) is 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline.
What is the SMILES notation for 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline?
The canonical SMILES for 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline is CC1(C)CCC(C)(C)c2cc(-c3ncc(CC4(C)CCC(C)(C)c5cc(-c6ncccc6F)ccc54)c4ccccc34)ccc21.
What is the InChIKey of 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline?
The InChIKey is JYNRIIMOYNJFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN2/c1-39(2)18-19-40(3,4)34-23-27(14-16-32(34)39)37-31-12-9-8-11-30(31)29(26-45-37)25-42(7)21-20-41(5,6)35-24-28(15-17-33(35)42)38-36(43)13-10-22-44-38/h8-17,22-24,26H,18-21,25H2,1-7H3.
What are the key properties of 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline?
4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline has a molecular weight of 596.83 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-fluoro-2-pyridinyl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)isoquinoline is sourced from PubChem (CID 123643523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).