4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline

C24H31NO — CID 166976559

IUPAC4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline
SMILESCCc1cc(C2=CN(C)Cc3ccccc32)ccc1OCC[C@H](C)CC
InChIInChI=1S/C24H31NO/c1-5-18(3)13-14-26-24-12-11-20(15-19(24)6-2)23-17-25(4)16-21-9-7-8-10-22(21)23/h7-12,15,17-18H,5-6,13-14,16H2,1-4H3/t18-/m1/s1
InChIKeyZVWRPHXZCHPWPN-GOSISDBHSA-N
MW349.52 g/mol
LogP5.90
Rot. Bonds7

About 4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline

4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline (PubChem CID 166976559) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline.

Molecular Properties

Compound Name4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline
PubChem CID166976559
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline
SMILESCCc1cc(C2=CN(C)Cc3ccccc32)ccc1OCC[C@H](C)CC
InChIInChI=1S/C24H31NO/c1-5-18(3)13-14-26-24-12-11-20(15-19(24)6-2)23-17-25(4)16-21-9-7-8-10-22(21)23/h7-12,15,17-18H,5-6,13-14,16H2,1-4H3/t18-/m1/s1
InChIKeyZVWRPHXZCHPWPN-GOSISDBHSA-N
XLogP5.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride
CID 52985853
2-ethyl-4-phenyl-1H-isoquinoline
CID 101006091
2,3-difluoro-1-(3-fluorobutoxy)-4-(3-methylpentoxy)benzene
CID 153282577
2-[(4S)-4-methylhexoxy]benzoic acid
CID 67783867
2-[4-[1-[4-(2-hydroxyethoxy)-3-(2-methylpropyl)phenyl]-9H-fluoren-2-yl]-2-(2-methylpropyl)phenoxy]ethanol
CID 141378164
11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene
CID 132566908
2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one
CID 22596158
2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione
CID 91971416
1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone
CID 163755781
1-(2-iodoethoxy)-2-(2-methylpropyl)-4-phenylbenzene
CID 70328622
1-ethyl-2,3-bis(3-methylbutoxy)benzene
CID 91472485
1-(4-ethoxy-3-propan-2-ylphenyl)-9H-fluorene
CID 175394997

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline?
The IUPAC name of 4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline (CID 166976559) is 4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline.
What is the SMILES notation for 4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline?
The canonical SMILES for 4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline is CCc1cc(C2=CN(C)Cc3ccccc32)ccc1OCC[C@H](C)CC.
What is the InChIKey of 4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline?
The InChIKey is ZVWRPHXZCHPWPN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31NO/c1-5-18(3)13-14-26-24-12-11-20(15-19(24)6-2)23-17-25(4)16-21-9-7-8-10-22(21)23/h7-12,15,17-18H,5-6,13-14,16H2,1-4H3/t18-/m1/s1.
What are the key properties of 4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline?
4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline has a molecular weight of 349.52 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-4-[(3R)-3-methylpentoxy]phenyl]-2-methyl-1H-isoquinoline is sourced from PubChem (CID 166976559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).