[1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol

C28H25NO — CID 143137805

IUPAC[1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol
SMILESCc1cccc(C)c1C1=NC=C(C(O)c2cccc3ccccc23)C2C=CC=CC12
InChIInChI=1S/C28H25NO/c1-18-9-7-10-19(2)26(18)27-23-15-6-5-14-22(23)25(17-29-27)28(30)24-16-8-12-20-11-3-4-13-21(20)24/h3-17,22-23,28,30H,1-2H3
InChIKeyMTDIIRULGQMACB-UHFFFAOYSA-N
MW391.51 g/mol
LogP6.24
Rot. Bonds3

About [1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol

[1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol (PubChem CID 143137805) has the molecular formula C28H25NO and a molecular weight of 391.51 g/mol. Its IUPAC name is [1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol.

Molecular Properties

Compound Name[1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol
PubChem CID143137805
Molecular FormulaC28H25NO
Molecular Weight391.51 g/mol
Exact Mass391.19
IUPAC Name[1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol
SMILESCc1cccc(C)c1C1=NC=C(C(O)c2cccc3ccccc23)C2C=CC=CC12
InChIInChI=1S/C28H25NO/c1-18-9-7-10-19(2)26(18)27-23-15-6-5-14-22(23)25(17-29-27)28(30)24-16-8-12-20-11-3-4-13-21(20)24/h3-17,22-23,28,30H,1-2H3
InChIKeyMTDIIRULGQMACB-UHFFFAOYSA-N
XLogP6.24
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
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(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol
CID 155931217
2-[(Naphthalen-1-ylmethylene)amino]-1-phenylethan1-ol
CID 134159652
(1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol
CID 139186315
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-9,10-dihydrophenanthren-9-ol
CID 155931212
(12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol
CID 155931216
(4-fluoro-8-methylnaphthalen-1-yl)-(3H-pyrrol-2-yl)methanol
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CID 18680086
8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile
CID 18680109
10-(Hydroxymethyl)-9-((methylimino)methyl)anthracene
CID 22662200
2-[[4-(2,3-Dimethylphenyl)cyclohexylidene]amino]-1-(3-methylphenyl)ethanol
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[9-(Methyliminomethyl)anthracen-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol?
The IUPAC name of [1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol (CID 143137805) is [1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol.
What is the SMILES notation for [1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol?
The canonical SMILES for [1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol is Cc1cccc(C)c1C1=NC=C(C(O)c2cccc3ccccc23)C2C=CC=CC12.
What is the InChIKey of [1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol?
The InChIKey is MTDIIRULGQMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO/c1-18-9-7-10-19(2)26(18)27-23-15-6-5-14-22(23)25(17-29-27)28(30)24-16-8-12-20-11-3-4-13-21(20)24/h3-17,22-23,28,30H,1-2H3.
What are the key properties of [1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol?
[1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol has a molecular weight of 391.51 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol is sourced from PubChem (CID 143137805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).