3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione

C52H62F2N8O3 — CID 177355481

IUPAC3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCC1Cc2nccc(-c3ccc(N)nc3)c2C=C1[C@H](C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)C(C)(F)C4)CC3)cc2)CC1
InChIInChI=1S/C52H62F2N8O3/c1-32-26-47-43(40(14-20-56-47)38-8-12-48(55)57-29-38)28-42(32)33(2)61-24-17-36(18-25-61)35-4-6-37(7-5-35)51(65)62-22-15-34(16-23-62)30-60-21-19-44(52(3,54)31-60)41-10-9-39(27-45(41)53)58-46-11-13-49(63)59-50(46)64/h4-10,12,14,20,27-29,32-34,36,44,46,58H,11,13,15-19,21-26,30-31H2,1-3H3,(H2,55,57)(H,59,63,64)/t32?,33-,44?,46?,52?/m0/s1
InChIKeyYOEAOCQCIWDXMG-RXRWSGQWSA-N
MW885.12 g/mol
LogP8.00
Rot. Bonds10

About 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177355481) has the molecular formula C52H62F2N8O3 and a molecular weight of 885.12 g/mol. Its IUPAC name is 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID177355481
Molecular FormulaC52H62F2N8O3
Molecular Weight885.12 g/mol
Exact Mass884.49
IUPAC Name3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCC1Cc2nccc(-c3ccc(N)nc3)c2C=C1[C@H](C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)C(C)(F)C4)CC3)cc2)CC1
InChIInChI=1S/C52H62F2N8O3/c1-32-26-47-43(40(14-20-56-47)38-8-12-48(55)57-29-38)28-42(32)33(2)61-24-17-36(18-25-61)35-4-6-37(7-5-35)51(65)62-22-15-34(16-23-62)30-60-21-19-44(52(3,54)31-60)41-10-9-39(27-45(41)53)58-46-11-13-49(63)59-50(46)64/h4-10,12,14,20,27-29,32-34,36,44,46,58H,11,13,15-19,21-26,30-31H2,1-3H3,(H2,55,57)(H,59,63,64)/t32?,33-,44?,46?,52?/m0/s1
InChIKeyYOEAOCQCIWDXMG-RXRWSGQWSA-N
XLogP8.00
TPSA136.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.12
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 177355481) is 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is CC1Cc2nccc(-c3ccc(N)nc3)c2C=C1[C@H](C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)C(C)(F)C4)CC3)cc2)CC1.
What is the InChIKey of 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is YOEAOCQCIWDXMG-RXRWSGQWSA-N. The full InChI is InChI=1S/C52H62F2N8O3/c1-32-26-47-43(40(14-20-56-47)38-8-12-48(55)57-29-38)28-42(32)33(2)61-24-17-36(18-25-61)35-4-6-37(7-5-35)51(65)62-22-15-34(16-23-62)30-60-21-19-44(52(3,54)31-60)41-10-9-39(27-45(41)53)58-46-11-13-49(63)59-50(46)64/h4-10,12,14,20,27-29,32-34,36,44,46,58H,11,13,15-19,21-26,30-31H2,1-3H3,(H2,55,57)(H,59,63,64)/t32?,33-,44?,46?,52?/m0/s1.
What are the key properties of 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 885.12 g/mol, XLogP of 8.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-fluoro-3-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177355481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).