Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate

C₃₇H₅₅N₅O₄ — CID 144637380

About Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate

Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate (PubChem CID 144637380) has the molecular formula C₃₇H₅₅N₅O₄ and a molecular weight of 633.88 g/mol. Its IUPAC name is ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate.

Molecular Properties

• Compound Name: Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate
• PubChem CID: 144637380
• Molecular Formula: C₃₇H₅₅N₅O₄
• Molecular Weight: 633.88 g/mol
• Exact Mass: 633.43
• IUPAC Name: ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate
• SMILES: CC.CC.COC(=O)c1ccc(/C(C(C)=O)=C(/NC2CCC3C(CCN3C(=O)CN3CCN(C)CC3)N2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C33H43N5O4.2C2H6/c1-22-20-25(33(41)42-4)10-11-26(22)31(23(2)39)32(24-8-6-5-7-9-24)35-29-13-12-28-27(34-29)14-15-38(28)30(40)21-37-18-16-36(3)17-19-37;2*1-2/h5-11,20,27-29,34-35H,12-19,21H2,1-4H3;2*1-2H3/b32-31+
• InChIKey: YGZRPVFEMQULCI-GLDAUVFXSA-N
• XLogP: 4.81
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.88
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate?

The IUPAC name of Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate (CID 144637380) is ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate.

What is the SMILES notation for Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate?

The canonical SMILES for Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate is CC.CC.COC(=O)c1ccc(/C(C(C)=O)=C(/NC2CCC3C(CCN3C(=O)CN3CCN(C)CC3)N2)c2ccccc2)c(C)c1.

What is the InChIKey of Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate?

The InChIKey is YGZRPVFEMQULCI-GLDAUVFXSA-N. The full InChI is InChI=1S/C33H43N5O4.2C2H6/c1-22-20-25(33(41)42-4)10-11-26(22)31(23(2)39)32(24-8-6-5-7-9-24)35-29-13-12-28-27(34-29)14-15-38(28)30(40)21-37-18-16-36(3)17-19-37;2*1-2/h5-11,20,27-29,34-35H,12-19,21H2,1-4H3;2*1-2H3/b32-31+;;.

What are the key properties of Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate?

Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate has a molecular weight of 633.88 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate is sourced from PubChem (CID 144637380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144637380 — identifiers, structure, computed properties (public domain)

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