1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide

C52H62F4N14O8 — CID 176994134

About 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide

1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide (PubChem CID 176994134) has the molecular formula C52H62F4N14O8 and a molecular weight of 1087.15 g/mol. Its IUPAC name is 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide
• PubChem CID: 176994134
• Molecular Formula: C52H62F4N14O8
• Molecular Weight: 1087.15 g/mol
• Exact Mass: 1086.48
• IUPAC Name: 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCNC(=O)N3CCNCCN(C(=O)NCCCCOc4ccc5nccc(C(=O)NCC(=O)N6CC(F)(F)C[C@H]6C#N)c5c4)CCNCC3)cc12
• InChI: InChI=1S/C52H62F4N14O8/c53-51(54)27-35(29-57)69(33-51)45(71)31-65-47(73)39-9-13-61-43-7-5-37(25-41(39)43)77-23-3-1-11-63-49(75)67-19-15-59-17-21-68(22-18-60-16-20-67)50(76)64-12-2-4-24-78-38-6-8-44-42(26-38)40(10-14-62-44)48(74)66-32-46(72)70-34-52(55,56)28-36(70)30-58/h5-10,13-14,25-26,35-36,59-60H,1-4,11-12,15-24,27-28,31-34H2,(H,63,75)(H,64,76)(H,65,73)(H,66,74)/t35-,36-/m0/s1
• InChIKey: FNTVYLVOOWOLFG-ZPGRZCPFSA-N
• XLogP: 3.00
• TPSA: 279.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.15
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide?

The IUPAC name of 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide (CID 176994134) is 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide.

What is the SMILES notation for 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide?

The canonical SMILES for 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCNC(=O)N3CCNCCN(C(=O)NCCCCOc4ccc5nccc(C(=O)NCC(=O)N6CC(F)(F)C[C@H]6C#N)c5c4)CCNCC3)cc12.

What is the InChIKey of 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide?

The InChIKey is FNTVYLVOOWOLFG-ZPGRZCPFSA-N. The full InChI is InChI=1S/C52H62F4N14O8/c53-51(54)27-35(29-57)69(33-51)45(71)31-65-47(73)39-9-13-61-43-7-5-37(25-41(39)43)77-23-3-1-11-63-49(75)67-19-15-59-17-21-68(22-18-60-16-20-67)50(76)64-12-2-4-24-78-38-6-8-44-42(26-38)40(10-14-62-44)48(74)66-32-46(72)70-34-52(55,56)28-36(70)30-58/h5-10,13-14,25-26,35-36,59-60H,1-4,11-12,15-24,27-28,31-34H2,(H,63,75)(H,64,76)(H,65,73)(H,66,74)/t35-,36-/m0/s1.

What are the key properties of 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide?

1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide has a molecular weight of 1087.15 g/mol, XLogP of 3.00, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,7-N-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide is sourced from PubChem (CID 176994134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).