3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide

C24H31N7O4 — CID 178000549

IUPAC3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide
SMILESCC/C=C(\C)N/C(N)=N/C(C)=N/CCC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H31N7O4/c1-4-5-14(2)27-24(25)28-15(3)26-11-10-21(33)29-17-6-7-18-16(12-17)13-31(23(18)35)19-8-9-20(32)30-22(19)34/h5-7,12,19H,4,8-11,13H2,1-3H3,(H,29,33)(H,30,32,34)(H3,25,26,27,28)/b14-5+
InChIKeySTDNMMXQSPDWOK-LHHJGKSTSA-N
MW481.56 g/mol
LogP1.41
Rot. Bonds7

About 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide

3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide (PubChem CID 178000549) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide.

Molecular Properties

Compound Name3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide
PubChem CID178000549
Molecular FormulaC24H31N7O4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Name3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide
SMILESCC/C=C(\C)N/C(N)=N/C(C)=N/CCC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H31N7O4/c1-4-5-14(2)27-24(25)28-15(3)26-11-10-21(33)29-17-6-7-18-16(12-17)13-31(23(18)35)19-8-9-20(32)30-22(19)34/h5-7,12,19H,4,8-11,13H2,1-3H3,(H,29,33)(H,30,32,34)(H3,25,26,27,28)/b14-5+
InChIKeySTDNMMXQSPDWOK-LHHJGKSTSA-N
XLogP1.41
TPSA158.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide with MolForge

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Related Compounds

2-(4-aminocyclohexyl)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
CID 175806262
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea
CID 166426847
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
3-[2-[2-[2-[[2-(4-aminophenyl)-2-hydrazinylideneethylidene]amino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide
CID 174041531
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-(1H-indol-2-yl)acetamide
CID 177188173
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine-3-carboxamide
CID 177187974
4-acetyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 177188105
2-(dimethylamino)-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]acetamide
CID 156502027
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid
CID 167462909
5-acetamido-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethyl-1H-indole-2-carboxamide
CID 177188021
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperidine-1-carboxamide
CID 176766864

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide?
The IUPAC name of 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide (CID 178000549) is 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide.
What is the SMILES notation for 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide?
The canonical SMILES for 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide is CC/C=C(\C)N/C(N)=N/C(C)=N/CCC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide?
The InChIKey is STDNMMXQSPDWOK-LHHJGKSTSA-N. The full InChI is InChI=1S/C24H31N7O4/c1-4-5-14(2)27-24(25)28-15(3)26-11-10-21(33)29-17-6-7-18-16(12-17)13-31(23(18)35)19-8-9-20(32)30-22(19)34/h5-7,12,19H,4,8-11,13H2,1-3H3,(H,29,33)(H,30,32,34)(H3,25,26,27,28)/b14-5+.
What are the key properties of 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide?
3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide has a molecular weight of 481.56 g/mol, XLogP of 1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[amino-[[(E)-pent-2-en-2-yl]amino]methylidene]amino]ethylideneamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanamide is sourced from PubChem (CID 178000549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).