3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C46H57F2N11O5 — CID 166982595

About 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 166982595) has the molecular formula C46H57F2N11O5 and a molecular weight of 882.03 g/mol. Its IUPAC name is 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• PubChem CID: 166982595
• Molecular Formula: C46H57F2N11O5
• Molecular Weight: 882.03 g/mol
• Exact Mass: 881.45
• IUPAC Name: 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCC(NC2CCN(C(=O)CCCCNc3cccc4nc(C)n(C5CCC(=O)NC5=O)c(=O)c34)CC2)=C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C46H57F2N11O5/c1-27-52-37-10-6-9-36(42(37)46(64)59(27)38-12-13-40(61)54-45(38)63)50-17-5-4-11-41(62)56-19-14-31(15-20-56)53-35-16-21-57(28(2)60)26-34(35)44(49)58-18-7-8-29-22-32(30-24-51-55(3)25-30)33(43(47)48)23-39(29)58/h6,9-10,22-25,31,38,43-44,50,53H,4-5,7-8,11-21,26,49H2,1-3H3,(H,54,61,63)
• InChIKey: NSWGMTRJTQIABC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 192.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.03
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 166982595) is 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is CC(=O)N1CCC(NC2CCN(C(=O)CCCCNc3cccc4nc(C)n(C5CCC(=O)NC5=O)c(=O)c34)CC2)=C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.

What is the InChIKey of 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The InChIKey is NSWGMTRJTQIABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F2N11O5/c1-27-52-37-10-6-9-36(42(37)46(64)59(27)38-12-13-40(61)54-45(38)63)50-17-5-4-11-41(62)56-19-14-31(15-20-56)53-35-16-21-57(28(2)60)26-34(35)44(49)58-18-7-8-29-22-32(30-24-51-55(3)25-30)33(43(47)48)23-39(29)58/h6,9-10,22-25,31,38,43-44,50,53H,4-5,7-8,11-21,26,49H2,1-3H3,(H,54,61,63).

What are the key properties of 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 882.03 g/mol, XLogP of 4.43, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166982595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).