1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione

C59H70FN11O6 — CID 168882050

IUPAC1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4(C)CCN(C(=O)C5CCC(Oc6ccc(N7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C59H70FN11O6/c1-37(2)70-36-62-48-34-47(64-53(52(48)70)63-46-10-6-5-9-45(46)60)39-13-17-44-49(31-39)71(42-32-41(33-42)66-24-7-4-8-25-66)56(75)59(44)22-29-68(30-23-59)55(74)58(3)20-27-67(28-21-58)54(73)38-11-15-43(16-12-38)77-51-18-14-40(35-61-51)69-26-19-50(72)65-57(69)76/h5-6,9-10,13-14,17-18,31,34-38,41-43H,4,7-8,11-12,15-16,19-30,32-33H2,1-3H3,(H,63,64)(H,65,72,76)
InChIKeyMWJRQLSVYCUJRO-UHFFFAOYSA-N
MW1048.28 g/mol
LogP8.89
Rot. Bonds11

About 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione

1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione (PubChem CID 168882050) has the molecular formula C59H70FN11O6 and a molecular weight of 1048.28 g/mol. Its IUPAC name is 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione
PubChem CID168882050
Molecular FormulaC59H70FN11O6
Molecular Weight1048.28 g/mol
Exact Mass1047.55
IUPAC Name1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4(C)CCN(C(=O)C5CCC(Oc6ccc(N7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)nc(Nc3ccccc3F)c21
InChIInChI=1S/C59H70FN11O6/c1-37(2)70-36-62-48-34-47(64-53(52(48)70)63-46-10-6-5-9-45(46)60)39-13-17-44-49(31-39)71(42-32-41(33-42)66-24-7-4-8-25-66)56(75)59(44)22-29-68(30-23-59)55(74)58(3)20-27-67(28-21-58)54(73)38-11-15-43(16-12-38)77-51-18-14-40(35-61-51)69-26-19-50(72)65-57(69)76/h5-6,9-10,13-14,17-18,31,34-38,41-43H,4,7-8,11-12,15-16,19-30,32-33H2,1-3H3,(H,63,64)(H,65,72,76)
InChIKeyMWJRQLSVYCUJRO-UHFFFAOYSA-N
XLogP8.89
TPSA178.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.28
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione (CID 168882050) is 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4(C)CCN(C(=O)C5CCC(Oc6ccc(N7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)nc(Nc3ccccc3F)c21.
What is the InChIKey of 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione?
The InChIKey is MWJRQLSVYCUJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70FN11O6/c1-37(2)70-36-62-48-34-47(64-53(52(48)70)63-46-10-6-5-9-45(46)60)39-13-17-44-49(31-39)71(42-32-41(33-42)66-24-7-4-8-25-66)56(75)59(44)22-29-68(30-23-59)55(74)58(3)20-27-67(28-21-58)54(73)38-11-15-43(16-12-38)77-51-18-14-40(35-61-51)69-26-19-50(72)65-57(69)76/h5-6,9-10,13-14,17-18,31,34-38,41-43H,4,7-8,11-12,15-16,19-30,32-33H2,1-3H3,(H,63,64)(H,65,72,76).
What are the key properties of 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione?
1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione has a molecular weight of 1048.28 g/mol, XLogP of 8.89, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[4-[6-[4-(2-fluoroanilino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]oxy-3-pyridinyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 168882050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).