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

C50H59FN8O3 — CID 177355227

IUPAC3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCC1Cc2nccc(-c3ccc(N)nc3)c2C=C1CN1CCC(c2ccc(C(=O)C3CCC(CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1
InChIInChI=1S/C50H59FN8O3/c1-32-26-45-42(41(16-19-53-45)38-10-14-47(52)54-29-38)27-39(32)31-57-20-17-35(18-21-57)34-6-8-37(9-7-34)49(61)36-4-2-33(3-5-36)30-58-22-24-59(25-23-58)46-13-11-40(28-43(46)51)55-44-12-15-48(60)56-50(44)62/h6-11,13-14,16,19,27-29,32-33,35-36,44,55H,2-5,12,15,17-18,20-26,30-31H2,1H3,(H2,52,54)(H,56,60,62)
InChIKeyQQVFPFPUEZJZPU-UHFFFAOYSA-N
MW839.07 g/mol
LogP7.35
Rot. Bonds11

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

3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177355227) has the molecular formula C50H59FN8O3 and a molecular weight of 839.07 g/mol. Its IUPAC name is 3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID177355227
Molecular FormulaC50H59FN8O3
Molecular Weight839.07 g/mol
Exact Mass838.47
IUPAC Name3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCC1Cc2nccc(-c3ccc(N)nc3)c2C=C1CN1CCC(c2ccc(C(=O)C3CCC(CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1
InChIInChI=1S/C50H59FN8O3/c1-32-26-45-42(41(16-19-53-45)38-10-14-47(52)54-29-38)27-39(32)31-57-20-17-35(18-21-57)34-6-8-37(9-7-34)49(61)36-4-2-33(3-5-36)30-58-22-24-59(25-23-58)46-13-11-40(28-43(46)51)55-44-12-15-48(60)56-50(44)62/h6-11,13-14,16,19,27-29,32-33,35-36,44,55H,2-5,12,15,17-18,20-26,30-31H2,1H3,(H2,52,54)(H,56,60,62)
InChIKeyQQVFPFPUEZJZPU-UHFFFAOYSA-N
XLogP7.35
TPSA136.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.07
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 177355227) is 3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is CC1Cc2nccc(-c3ccc(N)nc3)c2C=C1CN1CCC(c2ccc(C(=O)C3CCC(CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1.
What is the InChIKey of 3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is QQVFPFPUEZJZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59FN8O3/c1-32-26-45-42(41(16-19-53-45)38-10-14-47(52)54-29-38)27-39(32)31-57-20-17-35(18-21-57)34-6-8-37(9-7-34)49(61)36-4-2-33(3-5-36)30-58-22-24-59(25-23-58)46-13-11-40(28-43(46)51)55-44-12-15-48(60)56-50(44)62/h6-11,13-14,16,19,27-29,32-33,35-36,44,55H,2-5,12,15,17-18,20-26,30-31H2,1H3,(H2,52,54)(H,56,60,62).
What are the key properties of 3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 839.07 g/mol, XLogP of 7.35, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[4-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]cyclohexyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177355227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).