[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate

C33H38F3N2O6+ — CID 56998985

IUPAC[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
SMILESCC(=O)OC(=C(OC(F)(F)F)C(=O)NC1(O)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314)c1ccccc1
InChIInChI=1S/C33H37F3N2O6/c1-19(39)42-27(21-7-4-3-5-8-21)28(44-33(34,35)36)30(40)37-32(41)14-13-22-17-24-23-9-6-10-25-31(23,26(22)29(32)43-25)15-16-38(24,2)18-20-11-12-20/h3-5,7-8,13-14,20,23-25,29,41H,6,9-12,15-18H2,1-2H3/p+1/t23-,24+,25-,29?,31+,32?,38?/m0/s1
InChIKeyVDQCFGOHMQUFNB-HOZZGYLBSA-O
MW615.67 g/mol
LogP4.71
Rot. Bonds7

About [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate

[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate (PubChem CID 56998985) has the molecular formula C33H38F3N2O6+ and a molecular weight of 615.67 g/mol. Its IUPAC name is [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate.

Molecular Properties

Compound Name[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
PubChem CID56998985
Molecular FormulaC33H38F3N2O6+
Molecular Weight615.67 g/mol
Exact Mass615.27
IUPAC Name[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
SMILESCC(=O)OC(=C(OC(F)(F)F)C(=O)NC1(O)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314)c1ccccc1
InChIInChI=1S/C33H37F3N2O6/c1-19(39)42-27(21-7-4-3-5-8-21)28(44-33(34,35)36)30(40)37-32(41)14-13-22-17-24-23-9-6-10-25-31(23,26(22)29(32)43-25)15-16-38(24,2)18-20-11-12-20/h3-5,7-8,13-14,20,23-25,29,41H,6,9-12,15-18H2,1-2H3/p+1/t23-,24+,25-,29?,31+,32?,38?/m0/s1
InChIKeyVDQCFGOHMQUFNB-HOZZGYLBSA-O
XLogP4.71
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.67
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?
The IUPAC name of [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate (CID 56998985) is [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate.
What is the SMILES notation for [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?
The canonical SMILES for [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate is CC(=O)OC(=C(OC(F)(F)F)C(=O)NC1(O)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314)c1ccccc1.
What is the InChIKey of [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?
The InChIKey is VDQCFGOHMQUFNB-HOZZGYLBSA-O. The full InChI is InChI=1S/C33H37F3N2O6/c1-19(39)42-27(21-7-4-3-5-8-21)28(44-33(34,35)36)30(40)37-32(41)14-13-22-17-24-23-9-6-10-25-31(23,26(22)29(32)43-25)15-16-38(24,2)18-20-11-12-20/h3-5,7-8,13-14,20,23-25,29,41H,6,9-12,15-18H2,1-2H3/p+1/t23-,24+,25-,29?,31+,32?,38?/m0/s1.
What are the key properties of [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate?
[3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate has a molecular weight of 615.67 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate is sourced from PubChem (CID 56998985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).