3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C48H65F2N11O5 — CID 154690218

About 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 154690218) has the molecular formula C48H65F2N11O5 and a molecular weight of 914.12 g/mol. Its IUPAC name is 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 154690218
• Molecular Formula: C48H65F2N11O5
• Molecular Weight: 914.12 g/mol
• Exact Mass: 913.51
• IUPAC Name: 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCN(C(=O)CCCCCCCNc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CCN(C(C)=O)C1)CCC2
• InChI: InChI=1S/C48H65F2N11O5/c1-30(62)59-23-18-38(37(29-59)46(52)60-20-9-10-31-24-35(32(27-51)28-53-2)36(45(49)50)26-41(31)60)55-33-16-21-58(22-17-33)44(64)11-7-5-4-6-8-19-54-34-12-13-39-42(25-34)57(3)48(66)61(39)40-14-15-43(63)56-47(40)65/h12-13,24-28,33,40,45-46,54-55H,4-11,14-23,29,51-52H2,1-3H3,(H,56,63,65)/b32-27+,53-28+
• InChIKey: ZVCZHVIRJBMRFB-UWVHYJLTSA-N
• XLogP: 4.83
• TPSA: 205.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.12
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 154690218) is 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCN(C(=O)CCCCCCCNc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CCN(C(C)=O)C1)CCC2.

What is the InChIKey of 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is ZVCZHVIRJBMRFB-UWVHYJLTSA-N. The full InChI is InChI=1S/C48H65F2N11O5/c1-30(62)59-23-18-38(37(29-59)46(52)60-20-9-10-31-24-35(32(27-51)28-53-2)36(45(49)50)26-41(31)60)55-33-16-21-58(22-17-33)44(64)11-7-5-4-6-8-19-54-34-12-13-39-42(25-34)57(3)48(66)61(39)40-14-15-43(63)56-47(40)65/h12-13,24-28,33,40,45-46,54-55H,4-11,14-23,29,51-52H2,1-3H3,(H,56,63,65)/b32-27+,53-28+.

What are the key properties of 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 914.12 g/mol, XLogP of 4.83, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 154690218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).