N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide

C28H38N2O4 — CID 57241413

IUPACN-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4OC2C(NC(=O)C(C)C2CCCCC2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C28H38N2O4/c1-3-14-30-15-13-27-23-19-9-10-21(31)24(23)34-25(27)20(11-12-28(27,33)22(30)16-19)29-26(32)17(2)18-7-5-4-6-8-18/h3,9-10,17-18,20,22,25,31,33H,1,4-8,11-16H2,2H3,(H,29,32)/t17?,20?,22-,25?,27+,28-/m1/s1
InChIKeyMWRDHMYFBQMJFD-ZJZKOMHGSA-N
MW466.62 g/mol
LogP3.43
Rot. Bonds5

About N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide

N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide (PubChem CID 57241413) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide
PubChem CID57241413
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC NameN-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4OC2C(NC(=O)C(C)C2CCCCC2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C28H38N2O4/c1-3-14-30-15-13-27-23-19-9-10-21(31)24(23)34-25(27)20(11-12-28(27,33)22(30)16-19)29-26(32)17(2)18-7-5-4-6-8-18/h3,9-10,17-18,20,22,25,31,33H,1,4-8,11-16H2,2H3,(H,29,32)/t17?,20?,22-,25?,27+,28-/m1/s1
InChIKeyMWRDHMYFBQMJFD-ZJZKOMHGSA-N
XLogP3.43
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide with MolForge

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Related Compounds

methyl 4-[(4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)amino]-4-oxobut-2-enoate
CID 54476490
N-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]formamide
CID 88947671
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-hydroxybenzamide
CID 56966723
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70220286
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-(2-methylphenyl)methanesulfonamide
CID 70219727
2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid
CID 11635789
(4R,4aS,7R,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 46872853
(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782603
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide?
The IUPAC name of N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide (CID 57241413) is N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide.
What is the SMILES notation for N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide?
The canonical SMILES for N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide is C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(NC(=O)C(C)C2CCCCC2)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide?
The InChIKey is MWRDHMYFBQMJFD-ZJZKOMHGSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-3-14-30-15-13-27-23-19-9-10-21(31)24(23)34-25(27)20(11-12-28(27,33)22(30)16-19)29-26(32)17(2)18-7-5-4-6-8-18/h3,9-10,17-18,20,22,25,31,33H,1,4-8,11-16H2,2H3,(H,29,32)/t17?,20?,22-,25?,27+,28-/m1/s1.
What are the key properties of N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide?
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide has a molecular weight of 466.62 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-cyclohexylpropanamide is sourced from PubChem (CID 57241413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).