(4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C9H16N6 — CID 102683737

IUPAC(4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCn1nnnc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C9H16N6/c1-14-9(11-12-13-14)15-5-7-3-2-4-10-8(7)6-15/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyFGHRKFWUDVPING-JGVFFNPUSA-N
MW208.27 g/mol
LogP-0.60
Rot. Bonds1

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

(4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683737) has the molecular formula C9H16N6 and a molecular weight of 208.27 g/mol. Its IUPAC name is (4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683737
Molecular FormulaC9H16N6
Molecular Weight208.27 g/mol
Exact Mass208.14
IUPAC Name(4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCn1nnnc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C9H16N6/c1-14-9(11-12-13-14)15-5-7-3-2-4-10-8(7)6-15/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyFGHRKFWUDVPING-JGVFFNPUSA-N
XLogP-0.60
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683737) is (4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cn1nnnc1N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is FGHRKFWUDVPING-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16N6/c1-14-9(11-12-13-14)15-5-7-3-2-4-10-8(7)6-15/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 208.27 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).