N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide

C31H44N4O5 — CID 11548503

IUPACN-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
SMILESC/C=C/CCCC(CCCNC(=O)CN1CCN(c2ccccc2OC)CC1)N1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C31H44N4O5/c1-3-4-5-6-10-22(35-30(37)28-25-14-15-26(40-25)29(28)31(35)38)11-9-16-32-27(36)21-33-17-19-34(20-18-33)23-12-7-8-13-24(23)39-2/h3-4,7-8,12-13,22,25-26,28-29H,5-6,9-11,14-21H2,1-2H3,(H,32,36)/b4-3+
InChIKeyZPCBVOWFWJTWCF-ONEGZZNKSA-N
MW552.72 g/mol
LogP2.99
Rot. Bonds13

About N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide

N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide (PubChem CID 11548503) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
PubChem CID11548503
Molecular FormulaC31H44N4O5
Molecular Weight552.72 g/mol
Exact Mass552.33
IUPAC NameN-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
SMILESC/C=C/CCCC(CCCNC(=O)CN1CCN(c2ccccc2OC)CC1)N1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C31H44N4O5/c1-3-4-5-6-10-22(35-30(37)28-25-14-15-26(40-25)29(28)31(35)38)11-9-16-32-27(36)21-33-17-19-34(20-18-33)23-12-7-8-13-24(23)39-2/h3-4,7-8,12-13,22,25-26,28-29H,5-6,9-11,14-21H2,1-2H3,(H,32,36)/b4-3+
InChIKeyZPCBVOWFWJTWCF-ONEGZZNKSA-N
XLogP2.99
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide (CID 11548503) is N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide is C/C=C/CCCC(CCCNC(=O)CN1CCN(c2ccccc2OC)CC1)N1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
The InChIKey is ZPCBVOWFWJTWCF-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-3-4-5-6-10-22(35-30(37)28-25-14-15-26(40-25)29(28)31(35)38)11-9-16-32-27(36)21-33-17-19-34(20-18-33)23-12-7-8-13-24(23)39-2/h3-4,7-8,12-13,22,25-26,28-29H,5-6,9-11,14-21H2,1-2H3,(H,32,36)/b4-3+.
What are the key properties of N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide has a molecular weight of 552.72 g/mol, XLogP of 2.99, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)dec-8-enyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 11548503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).