[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

C41H46N2O5 — CID 20639373

IUPAC[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)C#Cc4cccc(C)c4)CC[C@H]4[C@@H](C2)N(CCc2ccccc2)CC[C@@]341
InChIInChI=1S/C41H46N2O5/c1-26(2)25-43(37(45)17-14-30-13-9-10-27(3)22-30)33-16-15-32-34-23-31-35(47-28(4)44)24-36(46-5)39-38(31)41(32,40(33)48-39)19-21-42(34)20-18-29-11-7-6-8-12-29/h6-13,22,24,26,32-34,40H,15-16,18-21,23,25H2,1-5H3/t32-,33-,34+,40-,41-/m0/s1
InChIKeyVDZIOVQECIQDLK-SXPJADNHSA-N
MW646.83 g/mol
LogP6.12
Rot. Bonds8

About [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 20639373) has the molecular formula C41H46N2O5 and a molecular weight of 646.83 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
PubChem CID20639373
Molecular FormulaC41H46N2O5
Molecular Weight646.83 g/mol
Exact Mass646.34
IUPAC Name[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)C#Cc4cccc(C)c4)CC[C@H]4[C@@H](C2)N(CCc2ccccc2)CC[C@@]341
InChIInChI=1S/C41H46N2O5/c1-26(2)25-43(37(45)17-14-30-13-9-10-27(3)22-30)33-16-15-32-34-23-31-35(47-28(4)44)24-36(46-5)39-38(31)41(32,40(33)48-39)19-21-42(34)20-18-29-11-7-6-8-12-29/h6-13,22,24,26,32-34,40H,15-16,18-21,23,25H2,1-5H3/t32-,33-,34+,40-,41-/m0/s1
InChIKeyVDZIOVQECIQDLK-SXPJADNHSA-N
XLogP6.12
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?
The IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 20639373) is [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.
What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?
The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is COc1cc(OC(C)=O)c2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)C#Cc4cccc(C)c4)CC[C@H]4[C@@H](C2)N(CCc2ccccc2)CC[C@@]341.
What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?
The InChIKey is VDZIOVQECIQDLK-SXPJADNHSA-N. The full InChI is InChI=1S/C41H46N2O5/c1-26(2)25-43(37(45)17-14-30-13-9-10-27(3)22-30)33-16-15-32-34-23-31-35(47-28(4)44)24-36(46-5)39-38(31)41(32,40(33)48-39)19-21-42(34)20-18-29-11-7-6-8-12-29/h6-13,22,24,26,32-34,40H,15-16,18-21,23,25H2,1-5H3/t32-,33-,34+,40-,41-/m0/s1.
What are the key properties of [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?
[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate has a molecular weight of 646.83 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is sourced from PubChem (CID 20639373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).