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

C27H28Cl2N2O4 — CID 70220286

IUPACN-[(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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H28Cl2N2O4/c1-2-10-31-11-9-26-23-16-4-6-20(32)24(23)35-25(26)19(7-8-27(26,34)21(31)14-16)30-22(33)13-15-3-5-17(28)18(29)12-15/h2-6,12,19,21,25,32,34H,1,7-11,13-14H2,(H,30,33)/t19-,21-,25+,26+,27-/m1/s1
InChIKeyDZPPHMNLXMJCQM-VRNWNKBTSA-N
MW515.44 g/mol
LogP3.77
Rot. Bonds5

About 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

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 (PubChem CID 70220286) has the molecular formula C27H28Cl2N2O4 and a molecular weight of 515.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70220286
Molecular FormulaC27H28Cl2N2O4
Molecular Weight515.44 g/mol
Exact Mass514.14
IUPAC NameN-[(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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H28Cl2N2O4/c1-2-10-31-11-9-26-23-16-4-6-20(32)24(23)35-25(26)19(7-8-27(26,34)21(31)14-16)30-22(33)13-15-3-5-17(28)18(29)12-15/h2-6,12,19,21,25,32,34H,1,7-11,13-14H2,(H,30,33)/t19-,21-,25+,26+,27-/m1/s1
InChIKeyDZPPHMNLXMJCQM-VRNWNKBTSA-N
XLogP3.77
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[(4R,4aS,7S,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 70222014
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,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
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,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]-3,4-dichloro-N-methylbenzamide
CID 70217282
(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
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
(4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 67812576
(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
[(4R,4aS,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70221030
[(4R,4aS,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70219876
N-[(4S,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 59933923

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of 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?
The InChIKey is DZPPHMNLXMJCQM-VRNWNKBTSA-N. The full InChI is InChI=1S/C27H28Cl2N2O4/c1-2-10-31-11-9-26-23-16-4-6-20(32)24(23)35-25(26)19(7-8-27(26,34)21(31)14-16)30-22(33)13-15-3-5-17(28)18(29)12-15/h2-6,12,19,21,25,32,34H,1,7-11,13-14H2,(H,30,33)/t19-,21-,25+,26+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 515.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70220286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).