(2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid

C26H36N2O4 — CID 87835502

IUPAC(2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)/C=C/C=C/C(=O)O)CC2
InChIInChI=1S/C26H36N2O4/c1-21(2)20-32-23-8-4-3-7-22(23)19-27-15-11-26(12-16-27)13-17-28(18-14-26)24(29)9-5-6-10-25(30)31/h3-10,21H,11-20H2,1-2H3,(H,30,31)/b9-5+,10-6+
InChIKeyPWEWRQUBVYNLTA-NXZHAISVSA-N
MW440.58 g/mol
LogP4.12
Rot. Bonds8

About (2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid

(2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid (PubChem CID 87835502) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid
PubChem CID87835502
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name(2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)/C=C/C=C/C(=O)O)CC2
InChIInChI=1S/C26H36N2O4/c1-21(2)20-32-23-8-4-3-7-22(23)19-27-15-11-26(12-16-27)13-17-28(18-14-26)24(29)9-5-6-10-25(30)31/h3-10,21H,11-20H2,1-2H3,(H,30,31)/b9-5+,10-6+
InChIKeyPWEWRQUBVYNLTA-NXZHAISVSA-N
XLogP4.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 69430181
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 69426398
[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-quinolin-2-ylmethanone
CID 69425001
3-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-pyridin-2-one
CID 58172801
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-2-ylmethanone
CID 69427107
4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid
CID 69427589
2-(4-chlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 69429885
1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 69429169
2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69438508
[7-[[2-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-pyridin-2-ylmethanone
CID 69428746
(2,3-dimethoxyphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 69429777

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid (CID 87835502) is (2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid is CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)/C=C/C=C/C(=O)O)CC2.
What is the InChIKey of (2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid?
The InChIKey is PWEWRQUBVYNLTA-NXZHAISVSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-21(2)20-32-23-8-4-3-7-22(23)19-27-15-11-26(12-16-27)13-17-28(18-14-26)24(29)9-5-6-10-25(30)31/h3-10,21H,11-20H2,1-2H3,(H,30,31)/b9-5+,10-6+.
What are the key properties of (2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid?
(2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid has a molecular weight of 440.58 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 87835502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).