(4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine

C24H26N2O4S — CID 135314514

IUPAC(4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine
SMILESCN[C@@H]1CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3S(=O)(=O)c2ccccc2)[C@H]1O5
InChIInChI=1S/C24H26N2O4S/c1-25-18-10-9-17-19-14-15-8-11-20(29-2)22-21(15)24(17,23(18)30-22)12-13-26(19)31(27,28)16-6-4-3-5-7-16/h3-9,11,18-19,23,25H,10,12-14H2,1-2H3/t18-,19-,23+,24+/m1/s1
InChIKeyIJIUOYYKULHKAI-VSQYNUGQSA-N
MW438.55 g/mol
LogP2.63
Rot. Bonds4

About (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine

(4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine (PubChem CID 135314514) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine.

Molecular Properties

Compound Name(4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine
PubChem CID135314514
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine
SMILESCN[C@@H]1CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3S(=O)(=O)c2ccccc2)[C@H]1O5
InChIInChI=1S/C24H26N2O4S/c1-25-18-10-9-17-19-14-15-8-11-20(29-2)22-21(15)24(17,23(18)30-22)12-13-26(19)31(27,28)16-6-4-3-5-7-16/h3-9,11,18-19,23,25H,10,12-14H2,1-2H3/t18-,19-,23+,24+/m1/s1
InChIKeyIJIUOYYKULHKAI-VSQYNUGQSA-N
XLogP2.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine?
The IUPAC name of (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine (CID 135314514) is (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine.
What is the SMILES notation for (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine?
The canonical SMILES for (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine is CN[C@@H]1CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3S(=O)(=O)c2ccccc2)[C@H]1O5.
What is the InChIKey of (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine?
The InChIKey is IJIUOYYKULHKAI-VSQYNUGQSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-25-18-10-9-17-19-14-15-8-11-20(29-2)22-21(15)24(17,23(18)30-22)12-13-26(19)31(27,28)16-6-4-3-5-7-16/h3-9,11,18-19,23,25H,10,12-14H2,1-2H3/t18-,19-,23+,24+/m1/s1.
What are the key properties of (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine?
(4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine has a molecular weight of 438.55 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine is sourced from PubChem (CID 135314514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).