2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

C38H37NO3 — CID 14278314

IUPAC2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C38H37NO3/c1-39-22-21-33-24-37(41-27-31-13-7-3-8-14-31)38(42-28-32-15-9-4-10-16-32)25-35(33)36(39)23-29-17-19-34(20-18-29)40-26-30-11-5-2-6-12-30/h2-20,24-25,36H,21-23,26-28H2,1H3
InChIKeyCUIOOWAKKOURQP-UHFFFAOYSA-N
MW555.72 g/mol
LogP8.20
Rot. Bonds11

About 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 14278314) has the molecular formula C38H37NO3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID14278314
Molecular FormulaC38H37NO3
Molecular Weight555.72 g/mol
Exact Mass555.28
IUPAC Name2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C38H37NO3/c1-39-22-21-33-24-37(41-27-31-13-7-3-8-14-31)38(42-28-32-15-9-4-10-16-32)25-35(33)36(39)23-29-17-19-34(20-18-29)40-26-30-11-5-2-6-12-30/h2-20,24-25,36H,21-23,26-28H2,1H3
InChIKeyCUIOOWAKKOURQP-UHFFFAOYSA-N
XLogP8.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

(1R)-6,7-dimethoxy-1-[[3-[[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-4-phenylmethoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 71531017
5-methoxy-2-methyl-6-phenylmethoxy-1-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride
CID 45047887
2-methyl-1-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 53474649
[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenoxy]-tri(propan-2-yl)silane
CID 138963558
(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 132821036
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6-ethoxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
CID 138744251
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 163017135
4-[(7-methoxy-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
CID 11666529
(1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 10031670
(1R)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163093188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 14278314) is 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is CN1CCc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is CUIOOWAKKOURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO3/c1-39-22-21-33-24-37(41-27-31-13-7-3-8-14-31)38(42-28-32-15-9-4-10-16-32)25-35(33)36(39)23-29-17-19-34(20-18-29)40-26-30-11-5-2-6-12-30/h2-20,24-25,36H,21-23,26-28H2,1H3.
What are the key properties of 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 555.72 g/mol, XLogP of 8.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 14278314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).