5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one

C21H32N2O2 — CID 145297788

IUPAC5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one
SMILESC=C/C=C\C(=C)CN1CCC(C2CN(C(C)C)C(=O)C3(CC3)O2)CC1
InChIInChI=1S/C21H32N2O2/c1-5-6-7-17(4)14-22-12-8-18(9-13-22)19-15-23(16(2)3)20(24)21(25-19)10-11-21/h5-7,16,18-19H,1,4,8-15H2,2-3H3/b7-6-
InChIKeyQZMZSNSPCYAYGS-SREVYHEPSA-N
MW344.50 g/mol
LogP3.17
Rot. Bonds6

About 5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one

5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one (PubChem CID 145297788) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one.

Molecular Properties

Compound Name5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one
PubChem CID145297788
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one
SMILESC=C/C=C\C(=C)CN1CCC(C2CN(C(C)C)C(=O)C3(CC3)O2)CC1
InChIInChI=1S/C21H32N2O2/c1-5-6-7-17(4)14-22-12-8-18(9-13-22)19-15-23(16(2)3)20(24)21(25-19)10-11-21/h5-7,16,18-19H,1,4,8-15H2,2-3H3/b7-6-
InChIKeyQZMZSNSPCYAYGS-SREVYHEPSA-N
XLogP3.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one?
The IUPAC name of 5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one (CID 145297788) is 5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one.
What is the SMILES notation for 5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one?
The canonical SMILES for 5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one is C=C/C=C\C(=C)CN1CCC(C2CN(C(C)C)C(=O)C3(CC3)O2)CC1.
What is the InChIKey of 5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one?
The InChIKey is QZMZSNSPCYAYGS-SREVYHEPSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-5-6-7-17(4)14-22-12-8-18(9-13-22)19-15-23(16(2)3)20(24)21(25-19)10-11-21/h5-7,16,18-19H,1,4,8-15H2,2-3H3/b7-6-.
What are the key properties of 5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one?
5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one has a molecular weight of 344.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one is sourced from PubChem (CID 145297788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).