3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C21H32N2O3 — CID 142162034

IUPAC3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESC=C(/C=C\C(=C/C)N1CC(CO)OC1=O)N1CCC2CCCCCC2C1
InChIInChI=1S/C21H32N2O3/c1-3-19(23-14-20(15-24)26-21(23)25)10-9-16(2)22-12-11-17-7-5-4-6-8-18(17)13-22/h3,9-10,17-18,20,24H,2,4-8,11-15H2,1H3/b10-9-,19-3+
InChIKeyGWBVJZIYHKYOEX-DJGYFXAPSA-N
MW360.50 g/mol
LogP3.68
Rot. Bonds5

About 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 142162034) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID142162034
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESC=C(/C=C\C(=C/C)N1CC(CO)OC1=O)N1CCC2CCCCCC2C1
InChIInChI=1S/C21H32N2O3/c1-3-19(23-14-20(15-24)26-21(23)25)10-9-16(2)22-12-11-17-7-5-4-6-8-18(17)13-22/h3,9-10,17-18,20,24H,2,4-8,11-15H2,1H3/b10-9-,19-3+
InChIKeyGWBVJZIYHKYOEX-DJGYFXAPSA-N
XLogP3.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

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CID 66795051
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
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1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone
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CID 115056583

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 142162034) is 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is C=C(/C=C\C(=C/C)N1CC(CO)OC1=O)N1CCC2CCCCCC2C1.
What is the InChIKey of 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is GWBVJZIYHKYOEX-DJGYFXAPSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-3-19(23-14-20(15-24)26-21(23)25)10-9-16(2)22-12-11-17-7-5-4-6-8-18(17)13-22/h3,9-10,17-18,20,24H,2,4-8,11-15H2,1H3/b10-9-,19-3+.
What are the key properties of 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 360.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-6-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)hepta-2,4,6-trien-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 142162034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).