3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one

C25H40N2O4 — CID 74443477

IUPAC3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC1(O)CCC2(CCC(=O)N3CCCC3)C(NCc3ccc(CO)o3)CC(C)(C)C2C1
InChIInChI=1S/C25H40N2O4/c1-23(2)15-21(26-16-18-6-7-19(17-28)31-18)25(11-10-24(3,30)14-20(23)25)9-8-22(29)27-12-4-5-13-27/h6-7,20-21,26,28,30H,4-5,8-17H2,1-3H3
InChIKeySBXUMZIMIVQSNT-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.60
Rot. Bonds7

About 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 74443477) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID74443477
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Name3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC1(O)CCC2(CCC(=O)N3CCCC3)C(NCc3ccc(CO)o3)CC(C)(C)C2C1
InChIInChI=1S/C25H40N2O4/c1-23(2)15-21(26-16-18-6-7-19(17-28)31-18)25(11-10-24(3,30)14-20(23)25)9-8-22(29)27-12-4-5-13-27/h6-7,20-21,26,28,30H,4-5,8-17H2,1-3H3
InChIKeySBXUMZIMIVQSNT-UHFFFAOYSA-N
XLogP3.60
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 74443477) is 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one is CC1(O)CCC2(CCC(=O)N3CCCC3)C(NCc3ccc(CO)o3)CC(C)(C)C2C1.
What is the InChIKey of 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SBXUMZIMIVQSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-23(2)15-21(26-16-18-6-7-19(17-28)31-18)25(11-10-24(3,30)14-20(23)25)9-8-22(29)27-12-4-5-13-27/h6-7,20-21,26,28,30H,4-5,8-17H2,1-3H3.
What are the key properties of 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 432.61 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-hydroxy-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 74443477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).