(3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C31H46N2O5 — CID 124894899

IUPAC(3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12
InChIInChI=1S/C31H46N2O5/c1-22-8-6-11-31(2)19-28-24(18-26(22)31)25(30(34)38-28)21-33(13-7-12-32-14-16-37-17-15-32)20-23-9-5-10-27(35-3)29(23)36-4/h5,9-10,24-26,28H,1,6-8,11-21H2,2-4H3/t24-,25+,26+,28-,31+/m0/s1
InChIKeyVPSXFBMPWJDTHT-CAIRVTJKSA-N
MW526.72 g/mol
LogP4.54
Rot. Bonds10

About (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 124894899) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID124894899
Molecular FormulaC31H46N2O5
Molecular Weight526.72 g/mol
Exact Mass526.34
IUPAC Name(3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12
InChIInChI=1S/C31H46N2O5/c1-22-8-6-11-31(2)19-28-24(18-26(22)31)25(30(34)38-28)21-33(13-7-12-32-14-16-37-17-15-32)20-23-9-5-10-27(35-3)29(23)36-4/h5,9-10,24-26,28H,1,6-8,11-21H2,2-4H3/t24-,25+,26+,28-,31+/m0/s1
InChIKeyVPSXFBMPWJDTHT-CAIRVTJKSA-N
XLogP4.54
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 124894899) is (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12.
What is the InChIKey of (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is VPSXFBMPWJDTHT-CAIRVTJKSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-22-8-6-11-31(2)19-28-24(18-26(22)31)25(30(34)38-28)21-33(13-7-12-32-14-16-37-17-15-32)20-23-9-5-10-27(35-3)29(23)36-4/h5,9-10,24-26,28H,1,6-8,11-21H2,2-4H3/t24-,25+,26+,28-,31+/m0/s1.
What are the key properties of (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 526.72 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 124894899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).