3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine

C15H28N2 — CID 156532067

IUPAC3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
SMILESC=CCCC1(CCC)CN(C)C2CCCNC21
InChIInChI=1S/C15H28N2/c1-4-6-10-15(9-5-2)12-17(3)13-8-7-11-16-14(13)15/h4,13-14,16H,1,5-12H2,2-3H3
InChIKeyVNQCJWQHVAOONQ-UHFFFAOYSA-N
MW236.40 g/mol
LogP2.81
Rot. Bonds5

About 3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine

3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine (PubChem CID 156532067) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
PubChem CID156532067
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
SMILESC=CCCC1(CCC)CN(C)C2CCCNC21
InChIInChI=1S/C15H28N2/c1-4-6-10-15(9-5-2)12-17(3)13-8-7-11-16-14(13)15/h4,13-14,16H,1,5-12H2,2-3H3
InChIKeyVNQCJWQHVAOONQ-UHFFFAOYSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine (CID 156532067) is 3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine is C=CCCC1(CCC)CN(C)C2CCCNC21.
What is the InChIKey of 3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The InChIKey is VNQCJWQHVAOONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-4-6-10-15(9-5-2)12-17(3)13-8-7-11-16-14(13)15/h4,13-14,16H,1,5-12H2,2-3H3.
What are the key properties of 3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine has a molecular weight of 236.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1-methyl-3-propyl-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 156532067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).