(E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide

C49H60N10O4 — CID 176966909

About (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide

(E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide (PubChem CID 176966909) has the molecular formula C49H60N10O4 and a molecular weight of 853.08 g/mol. Its IUPAC name is (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide
• PubChem CID: 176966909
• Molecular Formula: C49H60N10O4
• Molecular Weight: 853.08 g/mol
• Exact Mass: 852.48
• IUPAC Name: (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide
• SMILES: C=CCNC(=O)C(=C/C)/C(=N\c1ccc2c(n1)C(C)CC2)NC(=C)Nc1ccc(N2CCN(C3CC4(C3)CN(c3ccc5c(c3)CN(C(CCC=O)C(=O)NC)C5=O)C4)CC2)cc1
• InChI: InChI=1S/C49H60N10O4/c1-6-20-51-46(61)40(7-2)45(55-43-19-12-34-11-10-32(3)44(34)54-43)53-33(4)52-36-13-15-37(16-14-36)56-21-23-57(24-22-56)39-27-49(28-39)30-58(31-49)38-17-18-41-35(26-38)29-59(48(41)63)42(9-8-25-60)47(62)50-5/h6-7,12-19,25-26,32,39,42,52H,1,4,8-11,20-24,27-31H2,2-3,5H3,(H,50,62)(H,51,61)(H,53,54,55)/b40-7+
• InChIKey: ZBKRLPTYPPEXOZ-HNPBULKBSA-N
• XLogP: 5.42
• TPSA: 154.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.08
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide?

The IUPAC name of (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide (CID 176966909) is (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide.

What is the SMILES notation for (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide?

The canonical SMILES for (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide is C=CCNC(=O)C(=C/C)/C(=N\c1ccc2c(n1)C(C)CC2)NC(=C)Nc1ccc(N2CCN(C3CC4(C3)CN(c3ccc5c(c3)CN(C(CCC=O)C(=O)NC)C5=O)C4)CC2)cc1.

What is the InChIKey of (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide?

The InChIKey is ZBKRLPTYPPEXOZ-HNPBULKBSA-N. The full InChI is InChI=1S/C49H60N10O4/c1-6-20-51-46(61)40(7-2)45(55-43-19-12-34-11-10-32(3)44(34)54-43)53-33(4)52-36-13-15-37(16-14-36)56-21-23-57(24-22-56)39-27-49(28-39)30-58(31-49)38-17-18-41-35(26-38)29-59(48(41)63)42(9-8-25-60)47(62)50-5/h6-7,12-19,25-26,32,39,42,52H,1,4,8-11,20-24,27-31H2,2-3,5H3,(H,50,62)(H,51,61)(H,53,54,55)/b40-7+.

What are the key properties of (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide?

(E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide has a molecular weight of 853.08 g/mol, XLogP of 5.42, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide is sourced from PubChem (CID 176966909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).