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

C25H30N2O5 — CID 159724458

IUPAC1-[(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
SMILESC.O=C1C=CC(=O)N1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C24H26N2O5.CH4/c27-16-4-3-14-11-17-24(30)8-7-15(26-18(28)5-6-19(26)29)22-23(24,20(14)21(16)31-22)9-10-25(17)12-13-1-2-13;/h3-6,13,15,17,22,27,30H,1-2,7-12H2;1H4/t15-,17-,22+,23+,24-;/m1./s1
InChIKeyNALLTALSBQHRSA-BVBBZIGFSA-N
MW438.52 g/mol
LogP1.89
Rot. Bonds3

About 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

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 (PubChem CID 159724458) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID159724458
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name1-[(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
SMILESC.O=C1C=CC(=O)N1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C24H26N2O5.CH4/c27-16-4-3-14-11-17-24(30)8-7-15(26-18(28)5-6-19(26)29)22-23(24,20(14)21(16)31-22)9-10-25(17)12-13-1-2-13;/h3-6,13,15,17,22,27,30H,1-2,7-12H2;1H4/t15-,17-,22+,23+,24-;/m1./s1
InChIKeyNALLTALSBQHRSA-BVBBZIGFSA-N
XLogP1.89
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,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,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
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
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,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
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
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
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
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
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]-1,1-dioxo-1,2-benzothiazol-3-one
CID 11627595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.O=C1C=CC(=O)N1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of 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?
The InChIKey is NALLTALSBQHRSA-BVBBZIGFSA-N. The full InChI is InChI=1S/C24H26N2O5.CH4/c27-16-4-3-14-11-17-24(30)8-7-15(26-18(28)5-6-19(26)29)22-23(24,20(14)21(16)31-22)9-10-25(17)12-13-1-2-13;/h3-6,13,15,17,22,27,30H,1-2,7-12H2;1H4/t15-,17-,22+,23+,24-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 438.52 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159724458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).