1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C22H32N2 — CID 142142135

IUPAC1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESC/C=C(\C=C/CC)CN1CC2CCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C22H32N2/c1-3-5-10-19(4-2)15-23-17-21-13-9-14-24(22(21)18-23)16-20-11-7-6-8-12-20/h4-8,10-12,21-22H,3,9,13-18H2,1-2H3/b10-5-,19-4+
InChIKeyZTWWYOPIRUAOHJ-KFLRBXAUSA-N
MW324.51 g/mol
LogP4.50
Rot. Bonds6

About 1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 142142135) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID142142135
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESC/C=C(\C=C/CC)CN1CC2CCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C22H32N2/c1-3-5-10-19(4-2)15-23-17-21-13-9-14-24(22(21)18-23)16-20-11-7-6-8-12-20/h4-8,10-12,21-22H,3,9,13-18H2,1-2H3/b10-5-,19-4+
InChIKeyZTWWYOPIRUAOHJ-KFLRBXAUSA-N
XLogP4.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-6-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 169238777
6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 126566036
(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 69031679
2-[(2S)-2-[(3S)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 124732613
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124593091
(2S)-1-[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124689542
2-[(2R)-2-[(3S)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-carbamoylacetamide
CID 124838805
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
2-[(4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
CID 97377268
N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine
CID 86739741
6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridazine-3-carbonitrile
CID 133420764

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of 1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 142142135) is 1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is C/C=C(\C=C/CC)CN1CC2CCCN(Cc3ccccc3)C2C1.
What is the InChIKey of 1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is ZTWWYOPIRUAOHJ-KFLRBXAUSA-N. The full InChI is InChI=1S/C22H32N2/c1-3-5-10-19(4-2)15-23-17-21-13-9-14-24(22(21)18-23)16-20-11-7-6-8-12-20/h4-8,10-12,21-22H,3,9,13-18H2,1-2H3/b10-5-,19-4+.
What are the key properties of 1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 324.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(Z,2E)-2-ethylidenehex-3-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 142142135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).