ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline

C28H43NO2 — CID 142433393

IUPACethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESC=C(CCc1ccc2c(c1)CCN(c1cccc(OC(C)C)c1)C2)OCC.CC.CC
InChIInChI=1S/C24H31NO2.2C2H6/c1-5-26-19(4)9-10-20-11-12-22-17-25(14-13-21(22)15-20)23-7-6-8-24(16-23)27-18(2)3;2*1-2/h6-8,11-12,15-16,18H,4-5,9-10,13-14,17H2,1-3H3;2*1-2H3
InChIKeyTYBBXLRBEBIBRO-UHFFFAOYSA-N
MW425.66 g/mol
LogP7.57
Rot. Bonds8

About ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline

ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 142433393) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nameethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID142433393
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Nameethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESC=C(CCc1ccc2c(c1)CCN(c1cccc(OC(C)C)c1)C2)OCC.CC.CC
InChIInChI=1S/C24H31NO2.2C2H6/c1-5-26-19(4)9-10-20-11-12-22-17-25(14-13-21(22)15-20)23-7-6-8-24(16-23)27-18(2)3;2*1-2/h6-8,11-12,15-16,18H,4-5,9-10,13-14,17H2,1-3H3;2*1-2H3
InChIKeyTYBBXLRBEBIBRO-UHFFFAOYSA-N
XLogP7.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

3-[2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
CID 135338778
ethene;2-ethyl-6-propan-2-yloxy-3,4-dihydro-1H-isoquinoline
CID 144821070
3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
CID 145408146
1-(3-butan-2-yloxyphenyl)pyrrolidin-3-one
CID 62328767
7-ethyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 168897972
1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid
CID 176930139
(2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100530658
N-[[1-(3-propan-2-yloxyphenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792855
6-methoxy-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
CID 175712154
ethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylate
CID 141095818
1-(2-bromoethyl)-3-propan-2-yloxybenzene
CID 64867927
1-chloro-4-[2-(3-propan-2-yloxyphenyl)ethyl]benzene
CID 91551741

Frequently Asked Questions

What is the IUPAC name of ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline (CID 142433393) is ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline is C=C(CCc1ccc2c(c1)CCN(c1cccc(OC(C)C)c1)C2)OCC.CC.CC.
What is the InChIKey of ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is TYBBXLRBEBIBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2.2C2H6/c1-5-26-19(4)9-10-20-11-12-22-17-25(14-13-21(22)15-20)23-7-6-8-24(16-23)27-18(2)3;2*1-2/h6-8,11-12,15-16,18H,4-5,9-10,13-14,17H2,1-3H3;2*1-2H3.
What are the key properties of ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline?
ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 425.66 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(3-ethoxybut-3-enyl)-2-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 142433393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).