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]ethoxy]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

C81H113N23O17 — CID 168737255

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]ethoxy]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(CCOCCOCCOCCOCCOCCC(=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/C81H113N23O17/c1-52(51-114-10)104-72-58-45-64(115-11)59(71-53(2)96-121-54(71)3)44-60(58)88-46-61(72)91-73(104)55-17-28-103(29-18-55)31-33-117-35-37-119-39-41-120-40-38-118-36-34-116-32-19-68(106)83-21-13-27-97(4)26-12-20-82-67(105)14-22-87-79(111)75-94-65(49-101(75)8)92-69(107)15-23-86-78(110)63-43-57(48-100(63)7)90-81(113)76-95-66(50-102(76)9)93-70(108)16-24-85-77(109)62-42-56(47-99(62)6)89-80(112)74-84-25-30-98(74)5/h25,30,42-50,52,55H,12-24,26-29,31-41,51H2,1-11H3,(H,82,105)(H,83,106)(H,85,109)(H,86,110)(H,87,111)(H,89,112)(H,90,113)(H,92,107)(H,93,108)/t52-/m1/s1
InChIKeyXNMRVYDFKPGJQK-OIVUAWODSA-N
MW1680.94 g/mol
LogP4.39
Rot. Bonds50

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]ethoxy]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]ethoxy]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 168737255) has the molecular formula C81H113N23O17 and a molecular weight of 1680.94 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]ethoxy]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]ethoxy]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 CID168737255
Molecular FormulaC81H113N23O17
Molecular Weight1680.94 g/mol
Exact Mass1679.87
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]ethoxy]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(CCOCCOCCOCCOCCOCCC(=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/C81H113N23O17/c1-52(51-114-10)104-72-58-45-64(115-11)59(71-53(2)96-121-54(71)3)44-60(58)88-46-61(72)91-73(104)55-17-28-103(29-18-55)31-33-117-35-37-119-39-41-120-40-38-118-36-34-116-32-19-68(106)83-21-13-27-97(4)26-12-20-82-67(105)14-22-87-79(111)75-94-65(49-101(75)8)92-69(107)15-23-86-78(110)63-43-57(48-100(63)7)90-81(113)76-95-66(50-102(76)9)93-70(108)16-24-85-77(109)62-42-56(47-99(62)6)89-80(112)74-84-25-30-98(74)5/h25,30,42-50,52,55H,12-24,26-29,31-41,51H2,1-11H3,(H,82,105)(H,83,106)(H,85,109)(H,86,110)(H,87,111)(H,89,112)(H,90,113)(H,92,107)(H,93,108)/t52-/m1/s1
InChIKeyXNMRVYDFKPGJQK-OIVUAWODSA-N
XLogP4.39
TPSA453.05 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds50
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.94
LogP ≤ 54.39
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]ethoxy]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]ethoxy]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]ethoxy]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 168737255) 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]ethoxy]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]ethoxy]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]ethoxy]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(CCOCCOCCOCCOCCOCCC(=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]ethoxy]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 XNMRVYDFKPGJQK-OIVUAWODSA-N. The full InChI is InChI=1S/C81H113N23O17/c1-52(51-114-10)104-72-58-45-64(115-11)59(71-53(2)96-121-54(71)3)44-60(58)88-46-61(72)91-73(104)55-17-28-103(29-18-55)31-33-117-35-37-119-39-41-120-40-38-118-36-34-116-32-19-68(106)83-21-13-27-97(4)26-12-20-82-67(105)14-22-87-79(111)75-94-65(49-101(75)8)92-69(107)15-23-86-78(110)63-43-57(48-100(63)7)90-81(113)76-95-66(50-102(76)9)93-70(108)16-24-85-77(109)62-42-56(47-99(62)6)89-80(112)74-84-25-30-98(74)5/h25,30,42-50,52,55H,12-24,26-29,31-41,51H2,1-11H3,(H,82,105)(H,83,106)(H,85,109)(H,86,110)(H,87,111)(H,89,112)(H,90,113)(H,92,107)(H,93,108)/t52-/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]ethoxy]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]ethoxy]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 1680.94 g/mol, XLogP of 4.39, 50 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]ethoxy]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 168737255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).