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

C36H54N2O4 — CID 56978362

IUPACN-[(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
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)CCCCC4CCCCC4)CC[C@H]4[C@@H](C2)N(CC2CC2O)CC[C@@]341
InChIInChI=1S/C36H54N2O4/c1-23(2)21-38(32(40)12-8-7-11-24-9-5-4-6-10-24)28-15-14-27-29-19-25-13-16-31(41-3)34-33(25)36(27,35(28)42-34)17-18-37(29)22-26-20-30(26)39/h13,16,23-24,26-30,35,39H,4-12,14-15,17-22H2,1-3H3/t26?,27-,28-,29+,30?,35-,36-/m0/s1
InChIKeyHPKWVEAAJFEAEI-FEQKMJSRSA-N
MW578.84 g/mol
LogP6.11
Rot. Bonds11

About 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

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 (PubChem CID 56978362) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID56978362
Molecular FormulaC36H54N2O4
Molecular Weight578.84 g/mol
Exact Mass578.41
IUPAC NameN-[(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
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)CCCCC4CCCCC4)CC[C@H]4[C@@H](C2)N(CC2CC2O)CC[C@@]341
InChIInChI=1S/C36H54N2O4/c1-23(2)21-38(32(40)12-8-7-11-24-9-5-4-6-10-24)28-15-14-27-29-19-25-13-16-31(41-3)34-33(25)36(27,35(28)42-34)17-18-37(29)22-26-20-30(26)39/h13,16,23-24,26-30,35,39H,4-12,14-15,17-22H2,1-3H3/t26?,27-,28-,29+,30?,35-,36-/m0/s1
InChIKeyHPKWVEAAJFEAEI-FEQKMJSRSA-N
XLogP6.11
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 56.11
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,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 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide
CID 18393726
[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57109721
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]-N-butyl-6-phenylhexanamide
CID 56990106
[(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
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)-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
[(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)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 18393640
[(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
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57153410
2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol
CID 57122132
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)CCCCC4CCCCC4)CC[C@H]4[C@@H](C2)N(CC2CC2O)CC[C@@]341.
What is the InChIKey of 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?
The InChIKey is HPKWVEAAJFEAEI-FEQKMJSRSA-N. The full InChI is InChI=1S/C36H54N2O4/c1-23(2)21-38(32(40)12-8-7-11-24-9-5-4-6-10-24)28-15-14-27-29-19-25-13-16-31(41-3)34-33(25)36(27,35(28)42-34)17-18-37(29)22-26-20-30(26)39/h13,16,23-24,26-30,35,39H,4-12,14-15,17-22H2,1-3H3/t26?,27-,28-,29+,30?,35-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 578.84 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56978362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).