2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline

C37H59NO2 — CID 174562649

IUPAC2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCCCCCCCCCCC1c2cc(OC)c(OC)cc2CCN1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H59NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34-33-28-36(40-6)35(39-5)27-31(33)25-26-38(34)29-30-21-23-32(24-22-30)37(2,3)4/h21-24,27-28,34H,7-20,25-26,29H2,1-6H3
InChIKeyRIMPAXPPANBNFJ-UHFFFAOYSA-N
MW549.88 g/mol
LogP10.58
Rot. Bonds18

About 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline

2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline (PubChem CID 174562649) has the molecular formula C37H59NO2 and a molecular weight of 549.88 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline
PubChem CID174562649
Molecular FormulaC37H59NO2
Molecular Weight549.88 g/mol
Exact Mass549.45
IUPAC Name2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCCCCCCCCCCC1c2cc(OC)c(OC)cc2CCN1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H59NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34-33-28-36(40-6)35(39-5)27-31(33)25-26-38(34)29-30-21-23-32(24-22-30)37(2,3)4/h21-24,27-28,34H,7-20,25-26,29H2,1-6H3
InChIKeyRIMPAXPPANBNFJ-UHFFFAOYSA-N
XLogP10.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.88
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline
CID 174547873
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-heptylacetamide
CID 73356769
1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea
CID 46144145
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8847361
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 27271638
(1R)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(hydroxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 100956100
3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 126591841
1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11696400
tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768333

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline (CID 174562649) is 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline is CCCCCCCCCCCCCCCC1c2cc(OC)c(OC)cc2CCN1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is RIMPAXPPANBNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34-33-28-36(40-6)35(39-5)27-31(33)25-26-38(34)29-30-21-23-32(24-22-30)37(2,3)4/h21-24,27-28,34H,7-20,25-26,29H2,1-6H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline?
2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 549.88 g/mol, XLogP of 10.58, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174562649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).