[(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C36H52N2O5 — CID 57311673

IUPAC[(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCCCCN(C(=O)CCCCC1CCCCC1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC(C)=O)[C@H]1O5
InChIInChI=1S/C36H52N2O5/c1-4-5-20-38(32(41)14-10-9-13-26-11-7-6-8-12-26)29-17-16-28-30-22-27-15-18-31(42-25(3)40)34-33(27)36(28,35(29)43-34)19-21-37(30)23-24(2)39/h15,18,26,28-30,35H,4-14,16-17,19-23H2,1-3H3/t28-,29+,30+,35-,36-/m0/s1
InChIKeyPWQVFBFMCVQROD-YEAHYAFESA-N
MW592.82 g/mol
LogP6.38
Rot. Bonds12

About [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 57311673) has the molecular formula C36H52N2O5 and a molecular weight of 592.82 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID57311673
Molecular FormulaC36H52N2O5
Molecular Weight592.82 g/mol
Exact Mass592.39
IUPAC Name[(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCCCCN(C(=O)CCCCC1CCCCC1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC(C)=O)[C@H]1O5
InChIInChI=1S/C36H52N2O5/c1-4-5-20-38(32(41)14-10-9-13-26-11-7-6-8-12-26)29-17-16-28-30-22-27-15-18-31(42-25(3)40)34-33(27)36(28,35(29)43-34)19-21-37(30)23-24(2)39/h15,18,26,28-30,35H,4-14,16-17,19-23H2,1-3H3/t28-,29+,30+,35-,36-/m0/s1
InChIKeyPWQVFBFMCVQROD-YEAHYAFESA-N
XLogP6.38
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate 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,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57077752
[(4R,4aR,7R,7aR,12bS)-7-[butyl(8-phenyloctanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57298636
[(4R,4aR,7R,7aR,12bS)-7-[cyclohexylmethyl(6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57279559
[(4R,4aR,7R,7aR,12bS)-7-[ethyl-(6-oxo-6-phenylhexanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57018657
N-[(4R,4aR,7R,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]-N-(cyclohexylmethyl)-8-phenyloctanamide
CID 57060446
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]-11-phenyl-N-(3-phenylpropyl)undecanamide
CID 57079331
[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57080548
[(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393616
[(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393666
N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-(2-methylpropyl)pentanamide
CID 56978362
[(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393651
[(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393388

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 57311673) is [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CCCCN(C(=O)CCCCC1CCCCC1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3CC(C)=O)[C@H]1O5.
What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is PWQVFBFMCVQROD-YEAHYAFESA-N. The full InChI is InChI=1S/C36H52N2O5/c1-4-5-20-38(32(41)14-10-9-13-26-11-7-6-8-12-26)29-17-16-28-30-22-27-15-18-31(42-25(3)40)34-33(27)36(28,35(29)43-34)19-21-37(30)23-24(2)39/h15,18,26,28-30,35H,4-14,16-17,19-23H2,1-3H3/t28-,29+,30+,35-,36-/m0/s1.
What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 592.82 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7R,7aR,12bS)-7-[butyl(5-cyclohexylpentanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 57311673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).