1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide

C34H35F2N9O4S — CID 166461261

About 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide

1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide (PubChem CID 166461261) has the molecular formula C34H35F2N9O4S and a molecular weight of 703.78 g/mol. Its IUPAC name is 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide
• PubChem CID: 166461261
• Molecular Formula: C34H35F2N9O4S
• Molecular Weight: 703.78 g/mol
• Exact Mass: 703.25
• IUPAC Name: 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN([C@H]4CCN(c5ccc6c(ccc7sc(C(N)=O)c(N)c76)n5)CC4(F)F)CC3)cc21
• InChI: InChI=1S/C34H35F2N9O4S/c1-41-23-16-18(2-5-21(23)45(33(41)49)22-6-9-27(46)40-32(22)48)42-12-14-43(15-13-42)25-10-11-44(17-34(25,35)36)26-8-3-19-20(39-26)4-7-24-28(19)29(37)30(50-24)31(38)47/h2-5,7-8,16,22,25H,6,9-15,17,37H2,1H3,(H2,38,47)(H,40,46,48)/t22?,25-/m0/s1
• InChIKey: OOZGJFNOIBANRG-TUXUZCGSSA-N
• XLogP: 2.80
• TPSA: 164.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.78
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide?

The IUPAC name of 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide (CID 166461261) is 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide.

What is the SMILES notation for 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide?

The canonical SMILES for 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN([C@H]4CCN(c5ccc6c(ccc7sc(C(N)=O)c(N)c76)n5)CC4(F)F)CC3)cc21.

What is the InChIKey of 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide?

The InChIKey is OOZGJFNOIBANRG-TUXUZCGSSA-N. The full InChI is InChI=1S/C34H35F2N9O4S/c1-41-23-16-18(2-5-21(23)45(33(41)49)22-6-9-27(46)40-32(22)48)42-12-14-43(15-13-42)25-10-11-44(17-34(25,35)36)26-8-3-19-20(39-26)4-7-24-28(19)29(37)30(50-24)31(38)47/h2-5,7-8,16,22,25H,6,9-15,17,37H2,1H3,(H2,38,47)(H,40,46,48)/t22?,25-/m0/s1.

What are the key properties of 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide?

1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide has a molecular weight of 703.78 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-7-[(4S)-4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]thieno[3,2-f]quinoline-2-carboxamide is sourced from PubChem (CID 166461261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).