N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide

C22H26N2O4 — CID 57095514

IUPACN-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide
SMILESCCCCC(=O)Nc1cc(O)c2c3c1C[C@@H]1[C@@H]4C=CC(=O)[C@H](O2)[C@]34CCN1C
InChIInChI=1S/C22H26N2O4/c1-3-4-5-18(27)23-14-11-17(26)20-19-12(14)10-15-13-6-7-16(25)21(28-20)22(13,19)8-9-24(15)2/h6-7,11,13,15,21,26H,3-5,8-10H2,1-2H3,(H,23,27)/t13-,15+,21-,22-/m0/s1
InChIKeyMNTFNXZYJGHLBM-SJKXOZMPSA-N
MW382.46 g/mol
LogP2.54
Rot. Bonds4

About N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide

N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide (PubChem CID 57095514) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide.

Molecular Properties

Compound NameN-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide
PubChem CID57095514
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide
SMILESCCCCC(=O)Nc1cc(O)c2c3c1C[C@@H]1[C@@H]4C=CC(=O)[C@H](O2)[C@]34CCN1C
InChIInChI=1S/C22H26N2O4/c1-3-4-5-18(27)23-14-11-17(26)20-19-12(14)10-15-13-6-7-16(25)21(28-20)22(13,19)8-9-24(15)2/h6-7,11,13,15,21,26H,3-5,8-10H2,1-2H3,(H,23,27)/t13-,15+,21-,22-/m0/s1
InChIKeyMNTFNXZYJGHLBM-SJKXOZMPSA-N
XLogP2.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-11-(18O)oxidanyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 150532798
potassium;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydride
CID 173271619
(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 54028143
N-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-11-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]prop-2-enamide
CID 67207513
[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]-phenylmethanone
CID 67610118
[(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 138648007
(4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10456067
[(4R,4aR,7S,7aR,12bS)-9-ethoxy-11-ethyl-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 148943798
tert-butyl 3-[(4R,7R,7aR,12bS)-7-dimethylphosphoryl-9-hydroxy-3,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propanoate
CID 147851319
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanethioic S-acid
CID 87704983
(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one
CID 129141483
(2R,3R,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 67635216

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide?
The IUPAC name of N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide (CID 57095514) is N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide.
What is the SMILES notation for N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide?
The canonical SMILES for N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide is CCCCC(=O)Nc1cc(O)c2c3c1C[C@@H]1[C@@H]4C=CC(=O)[C@H](O2)[C@]34CCN1C.
What is the InChIKey of N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide?
The InChIKey is MNTFNXZYJGHLBM-SJKXOZMPSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-4-5-18(27)23-14-11-17(26)20-19-12(14)10-15-13-6-7-16(25)21(28-20)22(13,19)8-9-24(15)2/h6-7,11,13,15,21,26H,3-5,8-10H2,1-2H3,(H,23,27)/t13-,15+,21-,22-/m0/s1.
What are the key properties of N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide?
N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide has a molecular weight of 382.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]pentanamide is sourced from PubChem (CID 57095514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).