N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide

C43H62N2O4 — CID 18393789

IUPACN-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide
SMILESCCCCCN(C(=O)CCCCCCCCCCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C43H62N2O4/c1-3-4-16-26-45(39(47)20-15-10-8-6-5-7-9-12-17-31-18-13-11-14-19-31)35-24-23-34-36-28-33-37(46)29-38(48-2)41-40(33)43(34,42(35)49-41)25-27-44(36)30-32-21-22-32/h11,13-14,18-19,29,32,34-36,42,46H,3-10,12,15-17,20-28,30H2,1-2H3/t34-,35+,36+,42-,43-/m0/s1
InChIKeyAQOVNMREDVGFAP-NYOBRBPMSA-N
MW670.98 g/mol
LogP8.99
Rot. Bonds19

About N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide

N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide (PubChem CID 18393789) has the molecular formula C43H62N2O4 and a molecular weight of 670.98 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide.

Molecular Properties

Compound NameN-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide
PubChem CID18393789
Molecular FormulaC43H62N2O4
Molecular Weight670.98 g/mol
Exact Mass670.47
IUPAC NameN-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide
SMILESCCCCCN(C(=O)CCCCCCCCCCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C43H62N2O4/c1-3-4-16-26-45(39(47)20-15-10-8-6-5-7-9-12-17-31-18-13-11-14-19-31)35-24-23-34-36-28-33-37(46)29-38(48-2)41-40(33)43(34,42(35)49-41)25-27-44(36)30-32-21-22-32/h11,13-14,18-19,29,32,34-36,42,46H,3-10,12,15-17,20-28,30H2,1-2H3/t34-,35+,36+,42-,43-/m0/s1
InChIKeyAQOVNMREDVGFAP-NYOBRBPMSA-N
XLogP8.99
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.98
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide 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

N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-phenyl-N-(4-phenylbutyl)hexanamide
CID 18393707
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-8-phenyl-N-(3-phenylpropyl)octanamide
CID 18393703
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide
CID 18393756
[(4R,4aR,7S,7aR,12bS)-7-[butyl(6-phenylhexanoyl)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 18393608
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[4-phenylbutyl(6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393652
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide
CID 18393702
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-8-phenyloctanamide
CID 18393738
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393650
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-11-phenyl-N-propan-2-ylundecanamide
CID 18393780
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-pentylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393684
[(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
2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(6-phenylhexyl)amino]-1-phenylethanone
CID 70267480

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide?
The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide (CID 18393789) is N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide.
What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide?
The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide is CCCCCN(C(=O)CCCCCCCCCCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide?
The InChIKey is AQOVNMREDVGFAP-NYOBRBPMSA-N. The full InChI is InChI=1S/C43H62N2O4/c1-3-4-16-26-45(39(47)20-15-10-8-6-5-7-9-12-17-31-18-13-11-14-19-31)35-24-23-34-36-28-33-37(46)29-38(48-2)41-40(33)43(34,42(35)49-41)25-27-44(36)30-32-21-22-32/h11,13-14,18-19,29,32,34-36,42,46H,3-10,12,15-17,20-28,30H2,1-2H3/t34-,35+,36+,42-,43-/m0/s1.
What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide?
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide has a molecular weight of 670.98 g/mol, XLogP of 8.99, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide is sourced from PubChem (CID 18393789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).