(1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol

C29H34N2O5 — CID 134377662

IUPAC(1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol
SMILESCOc1ccc([C@@]23Oc4cc(OCCCCN)cc(OC)c4C2[C@H](O)[C@H](N)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C29H34N2O5/c1-33-20-12-10-19(11-13-20)29-25(18-8-4-3-5-9-18)27(31)28(32)26(29)24-22(34-2)16-21(17-23(24)36-29)35-15-7-6-14-30/h3-5,8-13,16-17,25-28,32H,6-7,14-15,30-31H2,1-2H3/t25-,26?,27-,28+,29+/m1/s1
InChIKeyLOJUHVGFGSWIPQ-GRIBUZNISA-N
MW490.60 g/mol
LogP3.68
Rot. Bonds9

About (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol

(1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol (PubChem CID 134377662) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol.

Molecular Properties

Compound Name(1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol
PubChem CID134377662
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name(1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol
SMILESCOc1ccc([C@@]23Oc4cc(OCCCCN)cc(OC)c4C2[C@H](O)[C@H](N)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C29H34N2O5/c1-33-20-12-10-19(11-13-20)29-25(18-8-4-3-5-9-18)27(31)28(32)26(29)24-22(34-2)16-21(17-23(24)36-29)35-15-7-6-14-30/h3-5,8-13,16-17,25-28,32H,6-7,14-15,30-31H2,1-2H3/t25-,26?,27-,28+,29+/m1/s1
InChIKeyLOJUHVGFGSWIPQ-GRIBUZNISA-N
XLogP3.68
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol?
The IUPAC name of (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol (CID 134377662) is (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol.
What is the SMILES notation for (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol?
The canonical SMILES for (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol is COc1ccc([C@@]23Oc4cc(OCCCCN)cc(OC)c4C2[C@H](O)[C@H](N)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol?
The InChIKey is LOJUHVGFGSWIPQ-GRIBUZNISA-N. The full InChI is InChI=1S/C29H34N2O5/c1-33-20-12-10-19(11-13-20)29-25(18-8-4-3-5-9-18)27(31)28(32)26(29)24-22(34-2)16-21(17-23(24)36-29)35-15-7-6-14-30/h3-5,8-13,16-17,25-28,32H,6-7,14-15,30-31H2,1-2H3/t25-,26?,27-,28+,29+/m1/s1.
What are the key properties of (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol?
(1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol has a molecular weight of 490.60 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,3aS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-1-ol is sourced from PubChem (CID 134377662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).