N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide

C35H43NO9 — CID 139788205

IUPACN-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide
SMILESCCOC(CCCNC(=O)C1C(=O)C2(O)C3C(OC)=CC(OC)=CC3OC2(c2ccc(OC)cc2)C1c1ccccc1)OCC
InChIInChI=1S/C35H43NO9/c1-6-43-28(44-7-2)14-11-19-36-33(38)29-30(22-12-9-8-10-13-22)35(23-15-17-24(40-3)18-16-23)34(39,32(29)37)31-26(42-5)20-25(41-4)21-27(31)45-35/h8-10,12-13,15-18,20-21,27-31,39H,6-7,11,14,19H2,1-5H3,(H,36,38)
InChIKeyWZGRUOROGMVSFS-UHFFFAOYSA-N
MW621.73 g/mol
LogP3.99
Rot. Bonds14

About N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide

N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 139788205) has the molecular formula C35H43NO9 and a molecular weight of 621.73 g/mol. Its IUPAC name is N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID139788205
Molecular FormulaC35H43NO9
Molecular Weight621.73 g/mol
Exact Mass621.29
IUPAC NameN-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide
SMILESCCOC(CCCNC(=O)C1C(=O)C2(O)C3C(OC)=CC(OC)=CC3OC2(c2ccc(OC)cc2)C1c1ccccc1)OCC
InChIInChI=1S/C35H43NO9/c1-6-43-28(44-7-2)14-11-19-36-33(38)29-30(22-12-9-8-10-13-22)35(23-15-17-24(40-3)18-16-23)34(39,32(29)37)31-26(42-5)20-25(41-4)21-27(31)45-35/h8-10,12-13,15-18,20-21,27-31,39H,6-7,11,14,19H2,1-5H3,(H,36,38)
InChIKeyWZGRUOROGMVSFS-UHFFFAOYSA-N
XLogP3.99
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.73
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 177479658
N-(4,4-diethoxybutyl)-4-phenylpiperidine-1-carboxamide
CID 66937642
N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66937672
(1R,9R,10S,11S,12R)-N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
CID 162925649
N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
CID 162925644
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide
CID 162986522
(1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 174301141
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129150543
(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
CID 129139510
methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate
CID 155400176
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 58193076

Frequently Asked Questions

What is the IUPAC name of N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide?
The IUPAC name of N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide (CID 139788205) is N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide?
The canonical SMILES for N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide is CCOC(CCCNC(=O)C1C(=O)C2(O)C3C(OC)=CC(OC)=CC3OC2(c2ccc(OC)cc2)C1c1ccccc1)OCC.
What is the InChIKey of N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide?
The InChIKey is WZGRUOROGMVSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO9/c1-6-43-28(44-7-2)14-11-19-36-33(38)29-30(22-12-9-8-10-13-22)35(23-15-17-24(40-3)18-16-23)34(39,32(29)37)31-26(42-5)20-25(41-4)21-27(31)45-35/h8-10,12-13,15-18,20-21,27-31,39H,6-7,11,14,19H2,1-5H3,(H,36,38).
What are the key properties of N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide?
N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 621.73 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-diethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3,4a,8a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 139788205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).