2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride

C29H31ClN2O5 — CID 11692156

IUPAC2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride
SMILESCc1ccc2c(c1)C(=O)N([C@@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]1O6)C2=O.Cl
InChIInChI=1S/C29H30N2O5.ClH/c1-15-2-6-18-19(12-15)27(34)31(26(18)33)20-8-9-29(35)22-13-17-5-7-21(32)24-23(17)28(29,25(20)36-24)10-11-30(22)14-16-3-4-16;/h2,5-7,12,16,20,22,25,32,35H,3-4,8-11,13-14H2,1H3;1H/t20-,22-,25-,28+,29-;/m1./s1
InChIKeyVSJKMQCWJDEKHL-YRXAWZHTSA-N
MW523.03 g/mol
LogP3.35
Rot. Bonds3

About 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride

2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride (PubChem CID 11692156) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride
PubChem CID11692156
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC Name2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride
SMILESCc1ccc2c(c1)C(=O)N([C@@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]1O6)C2=O.Cl
InChIInChI=1S/C29H30N2O5.ClH/c1-15-2-6-18-19(12-15)27(34)31(26(18)33)20-8-9-29(35)22-13-17-5-7-21(32)24-23(17)28(29,25(20)36-24)10-11-30(22)14-16-3-4-16;/h2,5-7,12,16,20,22,25,32,35H,3-4,8-11,13-14H2,1H3;1H/t20-,22-,25-,28+,29-;/m1./s1
InChIKeyVSJKMQCWJDEKHL-YRXAWZHTSA-N
XLogP3.35
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride with MolForge

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Related Compounds

2-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-chloroisoindole-1,3-dione
CID 91567524
2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-chloroisoindole-1,3-dione
CID 11679098
2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5,6-dichloroisoindole-1,3-dione
CID 11636168
2-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-nitroisoindole-1,3-dione
CID 58603797
2-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-methylisoindole-1,3-dione
CID 69300365
1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione
CID 69300180
2-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 87772141
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrole-2,5-dione;methane
CID 159724458
1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 69300159
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 66990995
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 69300173
1-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrolidin-2-one
CID 69299930

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride (CID 11692156) is 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride is Cc1ccc2c(c1)C(=O)N([C@@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]1O6)C2=O.Cl.
What is the InChIKey of 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride?
The InChIKey is VSJKMQCWJDEKHL-YRXAWZHTSA-N. The full InChI is InChI=1S/C29H30N2O5.ClH/c1-15-2-6-18-19(12-15)27(34)31(26(18)33)20-8-9-29(35)22-13-17-5-7-21(32)24-23(17)28(29,25(20)36-24)10-11-30(22)14-16-3-4-16;/h2,5-7,12,16,20,22,25,32,35H,3-4,8-11,13-14H2,1H3;1H/t20-,22-,25-,28+,29-;/m1./s1.
What are the key properties of 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride?
2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride has a molecular weight of 523.03 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-methylisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 11692156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).