3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one

C25H45N3O2 — CID 75536048

IUPAC3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCN1CCC(N[C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)N2CCCC2)CC1
InChIInChI=1S/C25H45N3O2/c1-23(2)18-21(26-19-8-15-27(4)16-9-19)25(12-11-24(3,30)17-20(23)25)10-7-22(29)28-13-5-6-14-28/h19-21,26,30H,5-18H2,1-4H3/t20-,21-,24-,25-/m0/s1
InChIKeyPLKNVLWUORWSNS-NBMBROAQSA-N
MW419.65 g/mol
LogP3.41
Rot. Bonds5

About 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 75536048) has the molecular formula C25H45N3O2 and a molecular weight of 419.65 g/mol. Its IUPAC name is 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID75536048
Molecular FormulaC25H45N3O2
Molecular Weight419.65 g/mol
Exact Mass419.35
IUPAC Name3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCN1CCC(N[C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)N2CCCC2)CC1
InChIInChI=1S/C25H45N3O2/c1-23(2)18-21(26-19-8-15-27(4)16-9-19)25(12-11-24(3,30)17-20(23)25)10-7-22(29)28-13-5-6-14-28/h19-21,26,30H,5-18H2,1-4H3/t20-,21-,24-,25-/m0/s1
InChIKeyPLKNVLWUORWSNS-NBMBROAQSA-N
XLogP3.41
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-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-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 75536048) is 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one is CN1CCC(N[C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)N2CCCC2)CC1.
What is the InChIKey of 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PLKNVLWUORWSNS-NBMBROAQSA-N. The full InChI is InChI=1S/C25H45N3O2/c1-23(2)18-21(26-19-8-15-27(4)16-9-19)25(12-11-24(3,30)17-20(23)25)10-7-22(29)28-13-5-6-14-28/h19-21,26,30H,5-18H2,1-4H3/t20-,21-,24-,25-/m0/s1.
What are the key properties of 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 419.65 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(1-methylpiperidin-4-yl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 75536048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).