[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C31H35F3N2O5 — CID 70336834

IUPAC[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)OC12CCC(NC(=O)/C=C/c3cccc(OC(F)(F)F)c3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C31H35F3N2O5/c1-21(37)40-30-13-12-25(35-28(39)11-10-22-4-2-7-27(16-22)41-31(32,33)34)18-29(30,24-5-3-6-26(38)17-24)14-15-36(20-30)19-23-8-9-23/h2-7,10-11,16-17,23,25,38H,8-9,12-15,18-20H2,1H3,(H,35,39)/b11-10+
InChIKeyZQDBUMLBQYIUMW-ZHACJKMWSA-N
MW572.62 g/mol
LogP5.33
Rot. Bonds8

About [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 70336834) has the molecular formula C31H35F3N2O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID70336834
Molecular FormulaC31H35F3N2O5
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)OC12CCC(NC(=O)/C=C/c3cccc(OC(F)(F)F)c3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C31H35F3N2O5/c1-21(37)40-30-13-12-25(35-28(39)11-10-22-4-2-7-27(16-22)41-31(32,33)34)18-29(30,24-5-3-6-26(38)17-24)14-15-36(20-30)19-23-8-9-23/h2-7,10-11,16-17,23,25,38H,8-9,12-15,18-20H2,1H3,(H,35,39)/b11-10+
InChIKeyZQDBUMLBQYIUMW-ZHACJKMWSA-N
XLogP5.33
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 70336834) is [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is CC(=O)OC12CCC(NC(=O)/C=C/c3cccc(OC(F)(F)F)c3)CC1(c1cccc(O)c1)CCN(CC1CC1)C2.
What is the InChIKey of [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is ZQDBUMLBQYIUMW-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H35F3N2O5/c1-21(37)40-30-13-12-25(35-28(39)11-10-22-4-2-7-27(16-22)41-31(32,33)34)18-29(30,24-5-3-6-26(38)17-24)14-15-36(20-30)19-23-8-9-23/h2-7,10-11,16-17,23,25,38H,8-9,12-15,18-20H2,1H3,(H,35,39)/b11-10+.
What are the key properties of [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 572.62 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 70336834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).