ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline

C27H39NO4 — CID 143288080

IUPACethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline
SMILESC=CCOc1c(C)c(OC)c(OC)c2c1C(CC)CN[C@H]2COCc1ccccc1.CC
InChIInChI=1S/C25H33NO4.C2H6/c1-6-13-30-23-17(3)24(27-4)25(28-5)22-20(26-14-19(7-2)21(22)23)16-29-15-18-11-9-8-10-12-18;1-2/h6,8-12,19-20,26H,1,7,13-16H2,2-5H3;1-2H3/t19?,20-;/m0./s1
InChIKeyZPBNWKQDKMQHTL-XSAAWUBDSA-N
MW441.61 g/mol
LogP5.96
Rot. Bonds10

About ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline

ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 143288080) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Nameethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID143288080
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Nameethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline
SMILESC=CCOc1c(C)c(OC)c(OC)c2c1C(CC)CN[C@H]2COCc1ccccc1.CC
InChIInChI=1S/C25H33NO4.C2H6/c1-6-13-30-23-17(3)24(27-4)25(28-5)22-20(26-14-19(7-2)21(22)23)16-29-15-18-11-9-8-10-12-18;1-2/h6,8-12,19-20,26H,1,7,13-16H2,2-5H3;1-2H3/t19?,20-;/m0./s1
InChIKeyZPBNWKQDKMQHTL-XSAAWUBDSA-N
XLogP5.96
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
CID 11653852
(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
CID 11348861
[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 134939029
(2R)-2-(phenylmethoxymethyl)aziridine
CID 101263543
4-methoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 22001421
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
(2R,3R)-2-ethenyl-5-methoxy-3-(phenylmethoxymethyl)oxolane
CID 10944791
(1S,2R,10R)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 91212920
5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 20617328

Frequently Asked Questions

What is the IUPAC name of ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline (CID 143288080) is ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline is C=CCOc1c(C)c(OC)c(OC)c2c1C(CC)CN[C@H]2COCc1ccccc1.CC.
What is the InChIKey of ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ZPBNWKQDKMQHTL-XSAAWUBDSA-N. The full InChI is InChI=1S/C25H33NO4.C2H6/c1-6-13-30-23-17(3)24(27-4)25(28-5)22-20(26-14-19(7-2)21(22)23)16-29-15-18-11-9-8-10-12-18;1-2/h6,8-12,19-20,26H,1,7,13-16H2,2-5H3;1-2H3/t19?,20-;/m0./s1.
What are the key properties of ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline?
ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 441.61 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 143288080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).