(4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen

C15H24N2 — CID 142841328

IUPAC(4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen
SMILESC1=CCC=CC(CN2C[C@@H]3CCCN[C@@H]3C2)=C1.[H][H]
InChIInChI=1S/C15H22N2.H2/c1-2-4-7-13(6-3-1)10-17-11-14-8-5-9-16-15(14)12-17;/h1,3-4,6-7,14-16H,2,5,8-12H2;1H/t14-,15+;/m0./s1
InChIKeyZBNTVCARUZWPTR-LDXVYITESA-N
MW232.37 g/mol
LogP2.36
Rot. Bonds2

About (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen

(4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen (PubChem CID 142841328) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen.

Molecular Properties

Compound Name(4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen
PubChem CID142841328
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name(4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen
SMILESC1=CCC=CC(CN2C[C@@H]3CCCN[C@@H]3C2)=C1.[H][H]
InChIInChI=1S/C15H22N2.H2/c1-2-4-7-13(6-3-1)10-17-11-14-8-5-9-16-15(14)12-17;/h1,3-4,6-7,14-16H,2,5,8-12H2;1H/t14-,15+;/m0./s1
InChIKeyZBNTVCARUZWPTR-LDXVYITESA-N
XLogP2.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen?
The IUPAC name of (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen (CID 142841328) is (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen.
What is the SMILES notation for (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen?
The canonical SMILES for (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen is C1=CCC=CC(CN2C[C@@H]3CCCN[C@@H]3C2)=C1.[H][H].
What is the InChIKey of (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen?
The InChIKey is ZBNTVCARUZWPTR-LDXVYITESA-N. The full InChI is InChI=1S/C15H22N2.H2/c1-2-4-7-13(6-3-1)10-17-11-14-8-5-9-16-15(14)12-17;/h1,3-4,6-7,14-16H,2,5,8-12H2;1H/t14-,15+;/m0./s1.
What are the key properties of (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen?
(4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen has a molecular weight of 232.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(cyclohepta-1,3,6-trien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;molecular hydrogen is sourced from PubChem (CID 142841328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).