[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C32H37F3N2O4 — CID 57001468

IUPAC[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESCOc1cccc(C23CCN(CC4CC4)CC2C(OC(C)=O)CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C32H37F3N2O4/c1-21(38)41-29-17-26(36-30(39)12-11-22-5-3-7-25(15-22)32(33,34)35)18-31(24-6-4-8-27(16-24)40-2)13-14-37(20-28(29)31)19-23-9-10-23/h3-8,11-12,15-16,23,26,28-29H,9-10,13-14,17-20H2,1-2H3,(H,36,39)
InChIKeyHTLMQYNIVMQMAG-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.61
Rot. Bonds8

About [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 57001468) has the molecular formula C32H37F3N2O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

Compound Name[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
PubChem CID57001468
Molecular FormulaC32H37F3N2O4
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Name[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESCOc1cccc(C23CCN(CC4CC4)CC2C(OC(C)=O)CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C32H37F3N2O4/c1-21(38)41-29-17-26(36-30(39)12-11-22-5-3-7-25(15-22)32(33,34)35)18-31(24-6-4-8-27(16-24)40-2)13-14-37(20-28(29)31)19-23-9-10-23/h3-8,11-12,15-16,23,26,28-29H,9-10,13-14,17-20H2,1-2H3,(H,36,39)
InChIKeyHTLMQYNIVMQMAG-UHFFFAOYSA-N
XLogP5.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The IUPAC name of [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 57001468) is [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.
What is the SMILES notation for [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The canonical SMILES for [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is COc1cccc(C23CCN(CC4CC4)CC2C(OC(C)=O)CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)C3)c1.
What is the InChIKey of [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The InChIKey is HTLMQYNIVMQMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O4/c1-21(38)41-29-17-26(36-30(39)12-11-22-5-3-7-25(15-22)32(33,34)35)18-31(24-6-4-8-27(16-24)40-2)13-14-37(20-28(29)31)19-23-9-10-23/h3-8,11-12,15-16,23,26,28-29H,9-10,13-14,17-20H2,1-2H3,(H,36,39).
What are the key properties of [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 570.65 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 57001468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).