3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine

C13H18N2 — CID 90746808

IUPAC3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine
SMILESC=C=C/C=C\C1=NC2CNCCC2C1C
InChIInChI=1S/C13H18N2/c1-3-4-5-6-12-10(2)11-7-8-14-9-13(11)15-12/h4-6,10-11,13-14H,1,7-9H2,2H3/b6-5-
InChIKeyPQXKUXQPEQMGIQ-WAYWQWQTSA-N
MW202.30 g/mol
LogP1.95
Rot. Bonds2

About 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine

3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine (PubChem CID 90746808) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine
PubChem CID90746808
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine
SMILESC=C=C/C=C\C1=NC2CNCCC2C1C
InChIInChI=1S/C13H18N2/c1-3-4-5-6-12-10(2)11-7-8-14-9-13(11)15-12/h4-6,10-11,13-14H,1,7-9H2,2H3/b6-5-
InChIKeyPQXKUXQPEQMGIQ-WAYWQWQTSA-N
XLogP1.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine with MolForge

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Related Compounds

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(3Z)-2-ethyl-6-methyl-3-prop-2-enylidene-4,5,7,7a-tetrahydro-3aH-pyrrolo[2,3-c]pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine (CID 90746808) is 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine is C=C=C/C=C\C1=NC2CNCCC2C1C.
What is the InChIKey of 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine?
The InChIKey is PQXKUXQPEQMGIQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H18N2/c1-3-4-5-6-12-10(2)11-7-8-14-9-13(11)15-12/h4-6,10-11,13-14H,1,7-9H2,2H3/b6-5-.
What are the key properties of 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine?
3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine has a molecular weight of 202.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 90746808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).