[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate

C24H37NO2 — CID 90676473

IUPAC[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccn3)CCC[C@]12C
InChIInChI=1S/C24H37NO2/c1-17(2)9-7-10-18(3)19-13-14-20-22(12-8-15-24(19,20)4)27-23(26)21-11-5-6-16-25-21/h5-6,11,16-20,22H,7-10,12-15H2,1-4H3/t18-,19-,20+,22+,24-/m1/s1
InChIKeyFKVIDJSRPQEZTR-QOEYQVKJSA-N
MW371.57 g/mol
LogP6.29
Rot. Bonds7

About [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate (PubChem CID 90676473) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate
PubChem CID90676473
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccn3)CCC[C@]12C
InChIInChI=1S/C24H37NO2/c1-17(2)9-7-10-18(3)19-13-14-20-22(12-8-15-24(19,20)4)27-23(26)21-11-5-6-16-25-21/h5-6,11,16-20,22H,7-10,12-15H2,1-4H3/t18-,19-,20+,22+,24-/m1/s1
InChIKeyFKVIDJSRPQEZTR-QOEYQVKJSA-N
XLogP6.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate?
The IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate (CID 90676473) is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate.
What is the SMILES notation for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate?
The canonical SMILES for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccn3)CCC[C@]12C.
What is the InChIKey of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate?
The InChIKey is FKVIDJSRPQEZTR-QOEYQVKJSA-N. The full InChI is InChI=1S/C24H37NO2/c1-17(2)9-7-10-18(3)19-13-14-20-22(12-8-15-24(19,20)4)27-23(26)21-11-5-6-16-25-21/h5-6,11,16-20,22H,7-10,12-15H2,1-4H3/t18-,19-,20+,22+,24-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate?
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate has a molecular weight of 371.57 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] pyridine-2-carboxylate is sourced from PubChem (CID 90676473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).