N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

C81H111N23O18 — CID 168737267

IUPACN-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
SMILESCOC[C@@H](C)n1c(C2CCN(C(=O)COCCOCCOCCOCCOCCC(=O)NCCCN(C)CCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)CC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIInChI=1S/C81H111N23O18/c1-51(49-115-10)104-72-57-43-63(116-11)58(71-52(2)96-122-53(71)3)42-59(57)88-44-60(72)91-73(104)54-17-28-103(29-18-54)70(109)50-121-39-38-120-37-36-119-35-34-118-33-32-117-31-19-67(106)83-21-13-27-97(4)26-12-20-82-66(105)14-22-87-79(112)75-94-64(47-101(75)8)92-68(107)15-23-86-78(111)62-41-56(46-100(62)7)90-81(114)76-95-65(48-102(76)9)93-69(108)16-24-85-77(110)61-40-55(45-99(61)6)89-80(113)74-84-25-30-98(74)5/h25,30,40-48,51,54H,12-24,26-29,31-39,49-50H2,1-11H3,(H,82,105)(H,83,106)(H,85,110)(H,86,111)(H,87,112)(H,89,113)(H,90,114)(H,92,107)(H,93,108)/t51-/m1/s1
InChIKeyDKWKRPBJQMDSCL-NLXJDERGSA-N
MW1694.92 g/mol
LogP3.92
Rot. Bonds49

About N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 168737267) has the molecular formula C81H111N23O18 and a molecular weight of 1694.92 g/mol. Its IUPAC name is N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
PubChem CID168737267
Molecular FormulaC81H111N23O18
Molecular Weight1694.92 g/mol
Exact Mass1693.85
IUPAC NameN-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
SMILESCOC[C@@H](C)n1c(C2CCN(C(=O)COCCOCCOCCOCCOCCC(=O)NCCCN(C)CCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)CC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIInChI=1S/C81H111N23O18/c1-51(49-115-10)104-72-57-43-63(116-11)58(71-52(2)96-122-53(71)3)42-59(57)88-44-60(72)91-73(104)54-17-28-103(29-18-54)70(109)50-121-39-38-120-37-36-119-35-34-118-33-32-117-31-19-67(106)83-21-13-27-97(4)26-12-20-82-66(105)14-22-87-79(112)75-94-64(47-101(75)8)92-68(107)15-23-86-78(111)62-41-56(46-100(62)7)90-81(114)76-95-65(48-102(76)9)93-69(108)16-24-85-77(110)61-40-55(45-99(61)6)89-80(113)74-84-25-30-98(74)5/h25,30,40-48,51,54H,12-24,26-29,31-39,49-50H2,1-11H3,(H,82,105)(H,83,106)(H,85,110)(H,86,111)(H,87,112)(H,89,113)(H,90,114)(H,92,107)(H,93,108)/t51-/m1/s1
InChIKeyDKWKRPBJQMDSCL-NLXJDERGSA-N
XLogP3.92
TPSA470.12 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds49
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.92
LogP ≤ 53.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The IUPAC name of N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 168737267) is N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.
What is the SMILES notation for N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The canonical SMILES for N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is COC[C@@H](C)n1c(C2CCN(C(=O)COCCOCCOCCOCCOCCC(=O)NCCCN(C)CCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)CC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21.
What is the InChIKey of N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The InChIKey is DKWKRPBJQMDSCL-NLXJDERGSA-N. The full InChI is InChI=1S/C81H111N23O18/c1-51(49-115-10)104-72-57-43-63(116-11)58(71-52(2)96-122-53(71)3)42-59(57)88-44-60(72)91-73(104)54-17-28-103(29-18-54)70(109)50-121-39-38-120-37-36-119-35-34-118-33-32-117-31-19-67(106)83-21-13-27-97(4)26-12-20-82-66(105)14-22-87-79(112)75-94-64(47-101(75)8)92-68(107)15-23-86-78(111)62-41-56(46-100(62)7)90-81(114)76-95-65(48-102(76)9)93-69(108)16-24-85-77(110)61-40-55(45-99(61)6)89-80(113)74-84-25-30-98(74)5/h25,30,40-48,51,54H,12-24,26-29,31-39,49-50H2,1-11H3,(H,82,105)(H,83,106)(H,85,110)(H,86,111)(H,87,112)(H,89,113)(H,90,114)(H,92,107)(H,93,108)/t51-/m1/s1.
What are the key properties of N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 1694.92 g/mol, XLogP of 3.92, 49 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-[3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(2R)-1-methoxypropan-2-yl]imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl-methylamino]propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 168737267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).