1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone

C18H26N2O — CID 143018043

IUPAC1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone
SMILESC/C=C\C1C2C=C/C(NC)=C\CC=C2NC(C(C)=O)C1C
InChIInChI=1S/C18H26N2O/c1-5-7-15-12(2)18(13(3)21)20-17-9-6-8-14(19-4)10-11-16(15)17/h5,7-12,15-16,18-20H,6H2,1-4H3/b7-5-,11-10?,14-8+,17-9?
InChIKeyNLURRKGWVFACEV-GYACRDMTSA-N
MW286.42 g/mol
LogP2.94
Rot. Bonds3

About 1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone

1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone (PubChem CID 143018043) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone
PubChem CID143018043
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone
SMILESC/C=C\C1C2C=C/C(NC)=C\CC=C2NC(C(C)=O)C1C
InChIInChI=1S/C18H26N2O/c1-5-7-15-12(2)18(13(3)21)20-17-9-6-8-14(19-4)10-11-16(15)17/h5,7-12,15-16,18-20H,6H2,1-4H3/b7-5-,11-10?,14-8+,17-9?
InChIKeyNLURRKGWVFACEV-GYACRDMTSA-N
XLogP2.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone?
The IUPAC name of 1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone (CID 143018043) is 1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone is C/C=C\C1C2C=C/C(NC)=C\CC=C2NC(C(C)=O)C1C.
What is the InChIKey of 1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone?
The InChIKey is NLURRKGWVFACEV-GYACRDMTSA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-7-15-12(2)18(13(3)21)20-17-9-6-8-14(19-4)10-11-16(15)17/h5,7-12,15-16,18-20H,6H2,1-4H3/b7-5-,11-10?,14-8+,17-9?.
What are the key properties of 1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone?
1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone has a molecular weight of 286.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7E)-3-methyl-7-(methylamino)-4-[(Z)-prop-1-enyl]-1,2,3,4,4a,9-hexahydrocycloocta[b]pyridin-2-yl]ethanone is sourced from PubChem (CID 143018043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).