N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide

C45H55N7O11S — CID 176672950

About N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide

N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 176672950) has the molecular formula C45H55N7O11S and a molecular weight of 902.04 g/mol. Its IUPAC name is N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 176672950
• Molecular Formula: C45H55N7O11S
• Molecular Weight: 902.04 g/mol
• Exact Mass: 901.37
• IUPAC Name: N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide
• SMILES: CNC(=O)C(CCC=O)N1C(=O)c2cccc(OCCOCCNC(=O)CN(C)Cc3c(OC)cc(-c4cn(C)c(=O)c5cc(NC(=O)C6CCN(C)CC6)sc45)cc3OC)c2C1=O
• InChI: InChI=1S/C45H55N7O11S/c1-46-42(56)33(10-8-17-53)52-44(58)29-9-7-11-34(39(29)45(52)59)63-20-19-62-18-14-47-37(54)26-50(3)24-32-35(60-5)21-28(22-36(32)61-6)31-25-51(4)43(57)30-23-38(64-40(30)31)48-41(55)27-12-15-49(2)16-13-27/h7,9,11,17,21-23,25,27,33H,8,10,12-16,18-20,24,26H2,1-6H3,(H,46,56)(H,47,54)(H,48,55)
• InChIKey: IHMBRPXASQOVII-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 207.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.04
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide (CID 176672950) is N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide is CNC(=O)C(CCC=O)N1C(=O)c2cccc(OCCOCCNC(=O)CN(C)Cc3c(OC)cc(-c4cn(C)c(=O)c5cc(NC(=O)C6CCN(C)CC6)sc45)cc3OC)c2C1=O.

What is the InChIKey of N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide?

The InChIKey is IHMBRPXASQOVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N7O11S/c1-46-42(56)33(10-8-17-53)52-44(58)29-9-7-11-34(39(29)45(52)59)63-20-19-62-18-14-47-37(54)26-50(3)24-32-35(60-5)21-28(22-36(32)61-6)31-25-51(4)43(57)30-23-38(64-40(30)31)48-41(55)27-12-15-49(2)16-13-27/h7,9,11,17,21-23,25,27,33H,8,10,12-16,18-20,24,26H2,1-6H3,(H,46,56)(H,47,54)(H,48,55).

What are the key properties of N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide?

N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 902.04 g/mol, XLogP of 2.90, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 176672950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).