(Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal

C53H54F2N6O5 — CID 177344137

About (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal

(Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal (PubChem CID 177344137) has the molecular formula C53H54F2N6O5 and a molecular weight of 893.05 g/mol. Its IUPAC name is (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal.

Molecular Properties

• Compound Name: (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal
• PubChem CID: 177344137
• Molecular Formula: C53H54F2N6O5
• Molecular Weight: 893.05 g/mol
• Exact Mass: 892.41
• IUPAC Name: (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal
• SMILES: C/C(C=O)=C/c1c(N(C)C)cc(C2CCOCC2)cc1N1CCCc2cc(-c3ccc(C4CCN(c5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)CC4)nc3)c(C(F)F)cc21
• InChI: InChI=1S/C53H54F2N6O5/c1-31(30-62)24-41-47(58(2)3)26-36(32-17-22-66-23-18-32)27-48(41)60-19-5-6-34-25-39(40(51(54)55)28-46(34)60)35-9-10-42(56-29-35)33-15-20-59(21-16-33)43-11-12-44-50-37(43)7-4-8-38(50)53(65)61(44)45-13-14-49(63)57-52(45)64/h4,7-12,24-30,32-33,45,51H,5-6,13-23H2,1-3H3,(H,57,63,64)/b31-24-
• InChIKey: IVBZNBSHNBVISM-QLTSDVKISA-N
• XLogP: 9.64
• TPSA: 115.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.05
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal?

The IUPAC name of (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal (CID 177344137) is (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal.

What is the SMILES notation for (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal?

The canonical SMILES for (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal is C/C(C=O)=C/c1c(N(C)C)cc(C2CCOCC2)cc1N1CCCc2cc(-c3ccc(C4CCN(c5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)CC4)nc3)c(C(F)F)cc21.

What is the InChIKey of (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal?

The InChIKey is IVBZNBSHNBVISM-QLTSDVKISA-N. The full InChI is InChI=1S/C53H54F2N6O5/c1-31(30-62)24-41-47(58(2)3)26-36(32-17-22-66-23-18-32)27-48(41)60-19-5-6-34-25-39(40(51(54)55)28-46(34)60)35-9-10-42(56-29-35)33-15-20-59(21-16-33)43-11-12-44-50-37(43)7-4-8-38(50)53(65)61(44)45-13-14-49(63)57-52(45)64/h4,7-12,24-30,32-33,45,51H,5-6,13-23H2,1-3H3,(H,57,63,64)/b31-24-.

What are the key properties of (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal?

(Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal has a molecular weight of 893.05 g/mol, XLogP of 9.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[7-(difluoromethyl)-6-[6-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-4-yl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-6-(dimethylamino)-4-(oxan-4-yl)phenyl]-2-methylprop-2-enal is sourced from PubChem (CID 177344137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).