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

C52H62FN7O3 — CID 177355451

IUPAC3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCC1Cc2nccc(-c3ccc(N)nc3)c2C=C1CN1CCC(c2ccc(C(=O)C3CCC(CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)C[C@@H]4C)CC3)cc2)CC1
InChIInChI=1S/C52H62FN7O3/c1-32-25-48-45(43(17-21-55-48)40-11-15-49(54)56-29-40)27-41(32)31-59-22-18-36(19-23-59)35-7-9-38(10-8-35)51(62)37-5-3-34(4-6-37)30-60-24-20-39(26-33(60)2)44-13-12-42(28-46(44)53)57-47-14-16-50(61)58-52(47)63/h7-13,15,17,21,27-29,32-34,36-37,39,47,57H,3-6,14,16,18-20,22-26,30-31H2,1-2H3,(H2,54,56)(H,58,61,63)/t32?,33-,34?,37?,39?,47?/m0/s1
InChIKeyKBIKAXTWYDHBRG-AXRKKDALSA-N
MW852.11 g/mol
LogP8.79
Rot. Bonds11

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

3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177355451) has the molecular formula C52H62FN7O3 and a molecular weight of 852.11 g/mol. Its IUPAC name is 3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID177355451
Molecular FormulaC52H62FN7O3
Molecular Weight852.11 g/mol
Exact Mass851.49
IUPAC Name3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCC1Cc2nccc(-c3ccc(N)nc3)c2C=C1CN1CCC(c2ccc(C(=O)C3CCC(CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)C[C@@H]4C)CC3)cc2)CC1
InChIInChI=1S/C52H62FN7O3/c1-32-25-48-45(43(17-21-55-48)40-11-15-49(54)56-29-40)27-41(32)31-59-22-18-36(19-23-59)35-7-9-38(10-8-35)51(62)37-5-3-34(4-6-37)30-60-24-20-39(26-33(60)2)44-13-12-42(28-46(44)53)57-47-14-16-50(61)58-52(47)63/h7-13,15,17,21,27-29,32-34,36-37,39,47,57H,3-6,14,16,18-20,22-26,30-31H2,1-2H3,(H2,54,56)(H,58,61,63)/t32?,33-,34?,37?,39?,47?/m0/s1
InChIKeyKBIKAXTWYDHBRG-AXRKKDALSA-N
XLogP8.79
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.11
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-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-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 177355451) is 3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is CC1Cc2nccc(-c3ccc(N)nc3)c2C=C1CN1CCC(c2ccc(C(=O)C3CCC(CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)C[C@@H]4C)CC3)cc2)CC1.
What is the InChIKey of 3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is KBIKAXTWYDHBRG-AXRKKDALSA-N. The full InChI is InChI=1S/C52H62FN7O3/c1-32-25-48-45(43(17-21-55-48)40-11-15-49(54)56-29-40)27-41(32)31-59-22-18-36(19-23-59)35-7-9-38(10-8-35)51(62)37-5-3-34(4-6-37)30-60-24-20-39(26-33(60)2)44-13-12-42(28-46(44)53)57-47-14-16-50(61)58-52(47)63/h7-13,15,17,21,27-29,32-34,36-37,39,47,57H,3-6,14,16,18-20,22-26,30-31H2,1-2H3,(H2,54,56)(H,58,61,63)/t32?,33-,34?,37?,39?,47?/m0/s1.
What are the key properties of 3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 852.11 g/mol, XLogP of 8.79, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-1-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]-2-methylpiperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177355451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).