(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one

C66H80N14O6 — CID 171624797

IUPAC(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1c1cccc(N2c3nc(Nc4ccc(C5CCN(C)CC5)cc4)nc(C[C@H]4COC(=O)N4c4cccc(N5c6nc(Nc7ccc(C8CCN(C)CC8)cc7)ncc6[C@@]6(C)COC(C)(C)C[C@@H]56)n4)c3[C@]3(C)COC(C)(C)C[C@H]23)n1
InChIInChI=1S/C66H80N14O6/c1-40-36-83-61(81)77(40)52-12-10-15-55(71-52)80-51-34-64(4,5)86-39-66(51,7)56-49(70-60(74-58(56)80)69-46-22-18-42(19-23-46)44-26-30-76(9)31-27-44)32-47-37-84-62(82)78(47)53-13-11-14-54(72-53)79-50-33-63(2,3)85-38-65(50,6)48-35-67-59(73-57(48)79)68-45-20-16-41(17-21-45)43-24-28-75(8)29-25-43/h10-23,35,40,43-44,47,50-51H,24-34,36-39H2,1-9H3,(H,67,68,73)(H,69,70,74)/t40-,47-,50+,51-,65+,66+/m0/s1
InChIKeyZRBFBXDZWSBCED-NJEXQFPRSA-N
MW1165.46 g/mol
LogP11.03
Rot. Bonds12

About (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one

(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 171624797) has the molecular formula C66H80N14O6 and a molecular weight of 1165.46 g/mol. Its IUPAC name is (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID171624797
Molecular FormulaC66H80N14O6
Molecular Weight1165.46 g/mol
Exact Mass1164.64
IUPAC Name(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1c1cccc(N2c3nc(Nc4ccc(C5CCN(C)CC5)cc4)nc(C[C@H]4COC(=O)N4c4cccc(N5c6nc(Nc7ccc(C8CCN(C)CC8)cc7)ncc6[C@@]6(C)COC(C)(C)C[C@@H]56)n4)c3[C@]3(C)COC(C)(C)C[C@H]23)n1
InChIInChI=1S/C66H80N14O6/c1-40-36-83-61(81)77(40)52-12-10-15-55(71-52)80-51-34-64(4,5)86-39-66(51,7)56-49(70-60(74-58(56)80)69-46-22-18-42(19-23-46)44-26-30-76(9)31-27-44)32-47-37-84-62(82)78(47)53-13-11-14-54(72-53)79-50-33-63(2,3)85-38-65(50,6)48-35-67-59(73-57(48)79)68-45-20-16-41(17-21-45)43-24-28-75(8)29-25-43/h10-23,35,40,43-44,47,50-51H,24-34,36-39H2,1-9H3,(H,67,68,73)(H,69,70,74)/t40-,47-,50+,51-,65+,66+/m0/s1
InChIKeyZRBFBXDZWSBCED-NJEXQFPRSA-N
XLogP11.03
TPSA191.90 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.46
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (CID 171624797) is (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is C[C@H]1COC(=O)N1c1cccc(N2c3nc(Nc4ccc(C5CCN(C)CC5)cc4)nc(C[C@H]4COC(=O)N4c4cccc(N5c6nc(Nc7ccc(C8CCN(C)CC8)cc7)ncc6[C@@]6(C)COC(C)(C)C[C@@H]56)n4)c3[C@]3(C)COC(C)(C)C[C@H]23)n1.
What is the InChIKey of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is ZRBFBXDZWSBCED-NJEXQFPRSA-N. The full InChI is InChI=1S/C66H80N14O6/c1-40-36-83-61(81)77(40)52-12-10-15-55(71-52)80-51-34-64(4,5)86-39-66(51,7)56-49(70-60(74-58(56)80)69-46-22-18-42(19-23-46)44-26-30-76(9)31-27-44)32-47-37-84-62(82)78(47)53-13-11-14-54(72-53)79-50-33-63(2,3)85-38-65(50,6)48-35-67-59(73-57(48)79)68-45-20-16-41(17-21-45)43-24-28-75(8)29-25-43/h10-23,35,40,43-44,47,50-51H,24-34,36-39H2,1-9H3,(H,67,68,73)(H,69,70,74)/t40-,47-,50+,51-,65+,66+/m0/s1.
What are the key properties of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 1165.46 g/mol, XLogP of 11.03, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-3-[[(4S)-2-oxo-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(1-methylpiperidin-4-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-4-yl]methyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 171624797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).