N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide

C35H44N2O5 — CID 18393567

IUPACN-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide
SMILESC=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(C(=O)CCCCC(=O)c2ccccc2)C(C)C)CC[C@H]3[C@H]1C5
InChIInChI=1S/C35H44N2O5/c1-5-18-36-19-17-35-25-15-16-26(34(35)42-33-30(41-4)21-29(39)24(32(33)35)20-27(25)36)37(22(2)3)31(40)14-10-9-13-28(38)23-11-7-6-8-12-23/h5-8,11-12,21-22,25-27,34,39H,1,9-10,13-20H2,2-4H3/t25-,26+,27+,34-,35-/m0/s1
InChIKeyFNODCQDKHLWYBZ-IPHCFARKSA-N
MW572.75 g/mol
LogP5.67
Rot. Bonds11

About N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide

N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide (PubChem CID 18393567) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide.

Molecular Properties

Compound NameN-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide
PubChem CID18393567
Molecular FormulaC35H44N2O5
Molecular Weight572.75 g/mol
Exact Mass572.33
IUPAC NameN-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide
SMILESC=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(C(=O)CCCCC(=O)c2ccccc2)C(C)C)CC[C@H]3[C@H]1C5
InChIInChI=1S/C35H44N2O5/c1-5-18-36-19-17-35-25-15-16-26(34(35)42-33-30(41-4)21-29(39)24(32(33)35)20-27(25)36)37(22(2)3)31(40)14-10-9-13-28(38)23-11-7-6-8-12-23/h5-8,11-12,21-22,25-27,34,39H,1,9-10,13-20H2,2-4H3/t25-,26+,27+,34-,35-/m0/s1
InChIKeyFNODCQDKHLWYBZ-IPHCFARKSA-N
XLogP5.67
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide?
The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide (CID 18393567) is N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide.
What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide?
The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide is C=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(C(=O)CCCCC(=O)c2ccccc2)C(C)C)CC[C@H]3[C@H]1C5.
What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide?
The InChIKey is FNODCQDKHLWYBZ-IPHCFARKSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-5-18-36-19-17-35-25-15-16-26(34(35)42-33-30(41-4)21-29(39)24(32(33)35)20-27(25)36)37(22(2)3)31(40)14-10-9-13-28(38)23-11-7-6-8-12-23/h5-8,11-12,21-22,25-27,34,39H,1,9-10,13-20H2,2-4H3/t25-,26+,27+,34-,35-/m0/s1.
What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide?
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide has a molecular weight of 572.75 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide is sourced from PubChem (CID 18393567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).