3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide

C25H43N3O3 — CID 25339698

IUPAC3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide
SMILESCC(=O)N1CCC(N[C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NC2CC2)CC1
InChIInChI=1S/C25H43N3O3/c1-17(29)28-13-8-19(9-14-28)26-21-16-23(2,3)20-15-24(4,31)11-12-25(20,21)10-7-22(30)27-18-5-6-18/h18-21,26,31H,5-16H2,1-4H3,(H,27,30)/t20-,21-,24-,25-/m0/s1
InChIKeyMLWSBOVMLLVXOE-NBMBROAQSA-N
MW433.64 g/mol
LogP2.98
Rot. Bonds6

About 3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide

3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide (PubChem CID 25339698) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is 3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide
PubChem CID25339698
Molecular FormulaC25H43N3O3
Molecular Weight433.64 g/mol
Exact Mass433.33
IUPAC Name3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide
SMILESCC(=O)N1CCC(N[C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NC2CC2)CC1
InChIInChI=1S/C25H43N3O3/c1-17(29)28-13-8-19(9-14-28)26-21-16-23(2,3)20-15-24(4,31)11-12-25(20,21)10-7-22(30)27-18-5-6-18/h18-21,26,31H,5-16H2,1-4H3,(H,27,30)/t20-,21-,24-,25-/m0/s1
InChIKeyMLWSBOVMLLVXOE-NBMBROAQSA-N
XLogP2.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide?
The IUPAC name of 3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide (CID 25339698) is 3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide is CC(=O)N1CCC(N[C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NC2CC2)CC1.
What is the InChIKey of 3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide?
The InChIKey is MLWSBOVMLLVXOE-NBMBROAQSA-N. The full InChI is InChI=1S/C25H43N3O3/c1-17(29)28-13-8-19(9-14-28)26-21-16-23(2,3)20-15-24(4,31)11-12-25(20,21)10-7-22(30)27-18-5-6-18/h18-21,26,31H,5-16H2,1-4H3,(H,27,30)/t20-,21-,24-,25-/m0/s1.
What are the key properties of 3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide?
3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide has a molecular weight of 433.64 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aR,6S,7aS)-3-[(1-acetylpiperidin-4-yl)amino]-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 25339698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).