[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate

C38H42N2O5 — CID 57085684

IUPAC[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)C=Cc4cccc(C)c4)CC[C@H]4[C@@H](C2)N(CC(OC(C)=O)c2ccccc2)CC[C@@]341
InChIInChI=1S/C38H42N2O5/c1-24-9-8-10-26(21-24)13-18-34(42)39(3)30-16-15-29-31-22-28-14-17-32(43-4)36-35(28)38(29,37(30)45-36)19-20-40(31)23-33(44-25(2)41)27-11-6-5-7-12-27/h5-14,17-18,21,29-31,33,37H,15-16,19-20,22-23H2,1-4H3/t29-,30-,31+,33?,37-,38-/m0/s1
InChIKeyZIEFTPKGZJYQHE-LFVSSJHYSA-N
MW606.76 g/mol
LogP5.89
Rot. Bonds8

About [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate

[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (PubChem CID 57085684) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
PubChem CID57085684
Molecular FormulaC38H42N2O5
Molecular Weight606.76 g/mol
Exact Mass606.31
IUPAC Name[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)C=Cc4cccc(C)c4)CC[C@H]4[C@@H](C2)N(CC(OC(C)=O)c2ccccc2)CC[C@@]341
InChIInChI=1S/C38H42N2O5/c1-24-9-8-10-26(21-24)13-18-34(42)39(3)30-16-15-29-31-22-28-14-17-32(43-4)36-35(28)38(29,37(30)45-36)19-20-40(31)23-33(44-25(2)41)27-11-6-5-7-12-27/h5-14,17-18,21,29-31,33,37H,15-16,19-20,22-23H2,1-4H3/t29-,30-,31+,33?,37-,38-/m0/s1
InChIKeyZIEFTPKGZJYQHE-LFVSSJHYSA-N
XLogP5.89
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate with MolForge

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Related Compounds

[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57108285
[2-[(4R,4aR,7R,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57219107
[2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57247163
3-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 57257447
[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57202219
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57113876
N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 57213595
N-[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 57181717
[2-[(4R,4aR,7R,7aR,12bS)-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57155273
[2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57048186
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70220335
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57153410

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
The IUPAC name of [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (CID 57085684) is [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.
What is the SMILES notation for [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
The canonical SMILES for [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)C=Cc4cccc(C)c4)CC[C@H]4[C@@H](C2)N(CC(OC(C)=O)c2ccccc2)CC[C@@]341.
What is the InChIKey of [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
The InChIKey is ZIEFTPKGZJYQHE-LFVSSJHYSA-N. The full InChI is InChI=1S/C38H42N2O5/c1-24-9-8-10-26(21-24)13-18-34(42)39(3)30-16-15-29-31-22-28-14-17-32(43-4)36-35(28)38(29,37(30)45-36)19-20-40(31)23-33(44-25(2)41)27-11-6-5-7-12-27/h5-14,17-18,21,29-31,33,37H,15-16,19-20,22-23H2,1-4H3/t29-,30-,31+,33?,37-,38-/m0/s1.
What are the key properties of [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate has a molecular weight of 606.76 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is sourced from PubChem (CID 57085684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).