(2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile

C24H31N3O2 — CID 155239718

IUPAC(2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile
SMILESC=C/C=C\C=C\N1CC2(CCN(CC/C(C=C)=C/C=C/C#N)CC2)OC(C)C1=O
InChIInChI=1S/C24H31N3O2/c1-4-6-7-10-16-27-20-24(29-21(3)23(27)28)13-18-26(19-14-24)17-12-22(5-2)11-8-9-15-25/h4-11,16,21H,1-2,12-14,17-20H2,3H3/b7-6-,9-8+,16-10+,22-11+
InChIKeyPUDKZFADEBGZSC-PYRXOKMKSA-N
MW393.53 g/mol
LogP3.91
Rot. Bonds8

About (2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile

(2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile (PubChem CID 155239718) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile
PubChem CID155239718
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile
SMILESC=C/C=C\C=C\N1CC2(CCN(CC/C(C=C)=C/C=C/C#N)CC2)OC(C)C1=O
InChIInChI=1S/C24H31N3O2/c1-4-6-7-10-16-27-20-24(29-21(3)23(27)28)13-18-26(19-14-24)17-12-22(5-2)11-8-9-15-25/h4-11,16,21H,1-2,12-14,17-20H2,3H3/b7-6-,9-8+,16-10+,22-11+
InChIKeyPUDKZFADEBGZSC-PYRXOKMKSA-N
XLogP3.91
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile (CID 155239718) is (2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile is C=C/C=C\C=C\N1CC2(CCN(CC/C(C=C)=C/C=C/C#N)CC2)OC(C)C1=O.
What is the InChIKey of (2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile?
The InChIKey is PUDKZFADEBGZSC-PYRXOKMKSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-4-6-7-10-16-27-20-24(29-21(3)23(27)28)13-18-26(19-14-24)17-12-22(5-2)11-8-9-15-25/h4-11,16,21H,1-2,12-14,17-20H2,3H3/b7-6-,9-8+,16-10+,22-11+.
What are the key properties of (2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile?
(2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile has a molecular weight of 393.53 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-[2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]hepta-2,4,6-trienenitrile is sourced from PubChem (CID 155239718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).