4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H60F2N10O6 — CID 162618043

IUPAC4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES[H]/N=C(\C1CN(C(C)=O)CCC1NC1CCN(C2CCN(CCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)N1CCCc2cc(C(=CN)/C=N/C)c(C(F)F)cc21
InChIInChI=1S/C47H60F2N10O6/c1-28(60)57-20-14-37(36(27-57)44(51)58-15-4-5-29-23-34(30(25-50)26-52-2)35(43(48)49)24-39(29)58)53-31-10-18-56(19-11-31)32-12-16-55(17-13-32)21-22-65-40-7-3-6-33-42(40)47(64)59(46(33)63)38-8-9-41(61)54-45(38)62/h3,6-7,23-26,31-32,36-38,43,51,53H,4-5,8-22,27,50H2,1-2H3,(H,54,61,62)/b30-25?,51-44+,52-26+
InChIKeyTVTRKGYTPFSGSK-QXCMXIKWSA-N
MW899.06 g/mol
LogP3.59
Rot. Bonds12

About 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162618043) has the molecular formula C47H60F2N10O6 and a molecular weight of 899.06 g/mol. Its IUPAC name is 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID162618043
Molecular FormulaC47H60F2N10O6
Molecular Weight899.06 g/mol
Exact Mass898.47
IUPAC Name4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES[H]/N=C(\C1CN(C(C)=O)CCC1NC1CCN(C2CCN(CCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)N1CCCc2cc(C(=CN)/C=N/C)c(C(F)F)cc21
InChIInChI=1S/C47H60F2N10O6/c1-28(60)57-20-14-37(36(27-57)44(51)58-15-4-5-29-23-34(30(25-50)26-52-2)35(43(48)49)24-39(29)58)53-31-10-18-56(19-11-31)32-12-16-55(17-13-32)21-22-65-40-7-3-6-33-42(40)47(64)59(46(33)63)38-8-9-41(61)54-45(38)62/h3,6-7,23-26,31-32,36-38,43,51,53H,4-5,8-22,27,50H2,1-2H3,(H,54,61,62)/b30-25?,51-44+,52-26+
InChIKeyTVTRKGYTPFSGSK-QXCMXIKWSA-N
XLogP3.59
TPSA197.07 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.06
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162618043) is 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [H]/N=C(\C1CN(C(C)=O)CCC1NC1CCN(C2CCN(CCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)N1CCCc2cc(C(=CN)/C=N/C)c(C(F)F)cc21.
What is the InChIKey of 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is TVTRKGYTPFSGSK-QXCMXIKWSA-N. The full InChI is InChI=1S/C47H60F2N10O6/c1-28(60)57-20-14-37(36(27-57)44(51)58-15-4-5-29-23-34(30(25-50)26-52-2)35(43(48)49)24-39(29)58)53-31-10-18-56(19-11-31)32-12-16-55(17-13-32)21-22-65-40-7-3-6-33-42(40)47(64)59(46(33)63)38-8-9-41(61)54-45(38)62/h3,6-7,23-26,31-32,36-38,43,51,53H,4-5,8-22,27,50H2,1-2H3,(H,54,61,62)/b30-25?,51-44+,52-26+.
What are the key properties of 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 899.06 g/mol, XLogP of 3.59, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[[1-acetyl-3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162618043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).