(1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

C28H28ClNO6 — CID 71455193

IUPAC(1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1ccc([C@@]23Oc4cc(Cl)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C28H28ClNO6/c1-30(2)26(32)22-23(16-8-6-5-7-9-16)28(17-10-12-19(34-3)13-11-17)27(33,25(22)31)24-20(35-4)14-18(29)15-21(24)36-28/h5-15,22-23,25,31,33H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
InChIKeyQGAOOBALZRBQLX-GWNOIRNCSA-N
MW509.99 g/mol
LogP3.70
Rot. Bonds5

About (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

(1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 71455193) has the molecular formula C28H28ClNO6 and a molecular weight of 509.99 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID71455193
Molecular FormulaC28H28ClNO6
Molecular Weight509.99 g/mol
Exact Mass509.16
IUPAC Name(1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1ccc([C@@]23Oc4cc(Cl)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C28H28ClNO6/c1-30(2)26(32)22-23(16-8-6-5-7-9-16)28(17-10-12-19(34-3)13-11-17)27(33,25(22)31)24-20(35-4)14-18(29)15-21(24)36-28/h5-15,22-23,25,31,33H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
InChIKeyQGAOOBALZRBQLX-GWNOIRNCSA-N
XLogP3.70
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The IUPAC name of (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (CID 71455193) is (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The canonical SMILES for (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is COc1ccc([C@@]23Oc4cc(Cl)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The InChIKey is QGAOOBALZRBQLX-GWNOIRNCSA-N. The full InChI is InChI=1S/C28H28ClNO6/c1-30(2)26(32)22-23(16-8-6-5-7-9-16)28(17-10-12-19(34-3)13-11-17)27(33,25(22)31)24-20(35-4)14-18(29)15-21(24)36-28/h5-15,22-23,25,31,33H,1-4H3/t22-,23-,25-,27+,28+/m1/s1.
What are the key properties of (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
(1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 509.99 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aR,8bS)-6-chloro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 71455193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).