(4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C21H40N4 — CID 170423137

IUPAC(4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)N1C[C@@H]2CCC(CC(C)(C)N3C[C@@H]4CCCN[C@@H]4C3)N[C@H]2C1
InChIInChI=1S/C21H40N4/c1-15(2)24-11-17-7-8-18(23-20(17)13-24)10-21(3,4)25-12-16-6-5-9-22-19(16)14-25/h15-20,22-23H,5-14H2,1-4H3/t16-,17-,18?,19+,20-/m0/s1
InChIKeyXVBMJHBTKMTIKW-YQLVWZJHSA-N
MW348.58 g/mol
LogP2.30
Rot. Bonds4

About (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 170423137) has the molecular formula C21H40N4 and a molecular weight of 348.58 g/mol. Its IUPAC name is (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID170423137
Molecular FormulaC21H40N4
Molecular Weight348.58 g/mol
Exact Mass348.33
IUPAC Name(4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)N1C[C@@H]2CCC(CC(C)(C)N3C[C@@H]4CCCN[C@@H]4C3)N[C@H]2C1
InChIInChI=1S/C21H40N4/c1-15(2)24-11-17-7-8-18(23-20(17)13-24)10-21(3,4)25-12-16-6-5-9-22-19(16)14-25/h15-20,22-23H,5-14H2,1-4H3/t16-,17-,18?,19+,20-/m0/s1
InChIKeyXVBMJHBTKMTIKW-YQLVWZJHSA-N
XLogP2.30
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 170423137) is (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(C)N1C[C@@H]2CCC(CC(C)(C)N3C[C@@H]4CCCN[C@@H]4C3)N[C@H]2C1.
What is the InChIKey of (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is XVBMJHBTKMTIKW-YQLVWZJHSA-N. The full InChI is InChI=1S/C21H40N4/c1-15(2)24-11-17-7-8-18(23-20(17)13-24)10-21(3,4)25-12-16-6-5-9-22-19(16)14-25/h15-20,22-23H,5-14H2,1-4H3/t16-,17-,18?,19+,20-/m0/s1.
What are the key properties of (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 348.58 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-2-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropyl]-6-propan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 170423137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).