(4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine

C13H26N2 — CID 157157734

IUPAC(4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine
SMILESCC1CC[C@@]2(C)CN(C(C)C)C[C@@]2(C)N1
InChIInChI=1S/C13H26N2/c1-10(2)15-8-12(4)7-6-11(3)14-13(12,5)9-15/h10-11,14H,6-9H2,1-5H3/t11?,12-,13+/m0/s1
InChIKeyHPLUUXCUFWPQAA-LWNNLKQOSA-N
MW210.36 g/mol
LogP2.25
Rot. Bonds1

About (4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine (PubChem CID 157157734) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is (4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine
PubChem CID157157734
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name(4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine
SMILESCC1CC[C@@]2(C)CN(C(C)C)C[C@@]2(C)N1
InChIInChI=1S/C13H26N2/c1-10(2)15-8-12(4)7-6-11(3)14-13(12,5)9-15/h10-11,14H,6-9H2,1-5H3/t11?,12-,13+/m0/s1
InChIKeyHPLUUXCUFWPQAA-LWNNLKQOSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine (CID 157157734) is (4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine is CC1CC[C@@]2(C)CN(C(C)C)C[C@@]2(C)N1.
What is the InChIKey of (4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine?
The InChIKey is HPLUUXCUFWPQAA-LWNNLKQOSA-N. The full InChI is InChI=1S/C13H26N2/c1-10(2)15-8-12(4)7-6-11(3)14-13(12,5)9-15/h10-11,14H,6-9H2,1-5H3/t11?,12-,13+/m0/s1.
What are the key properties of (4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine has a molecular weight of 210.36 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-2,4a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 157157734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).