N-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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

C79H107N21O20 — CID 168737262

IUPACN-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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)COCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C79H107N21O20/c1-50(48-110-9)100-70-56-42-62(111-10)57(69-51(2)93-120-52(69)3)41-58(56)85-43-59(70)88-71(100)53-14-21-99(22-15-53)68(104)49-119-38-37-118-36-35-117-34-33-116-32-31-115-30-29-114-28-27-113-26-25-112-24-20-80-65(101)11-16-84-77(107)73-91-63(46-97(73)7)89-66(102)12-17-83-76(106)61-40-55(45-96(61)6)87-79(109)74-92-64(47-98(74)8)90-67(103)13-18-82-75(105)60-39-54(44-95(60)5)86-78(108)72-81-19-23-94(72)4/h19,23,39-47,50,53H,11-18,20-22,24-38,48-49H2,1-10H3,(H,80,101)(H,82,105)(H,83,106)(H,84,107)(H,86,108)(H,87,109)(H,89,102)(H,90,103)/t50-/m1/s1
InChIKeyOJTZDHXYQHUMDS-VCZQVZGSSA-N
MW1670.85 g/mol
LogP3.75
Rot. Bonds50

About N-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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 168737262) has the molecular formula C79H107N21O20 and a molecular weight of 1670.85 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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 CID168737262
Molecular FormulaC79H107N21O20
Molecular Weight1670.85 g/mol
Exact Mass1669.80
IUPAC NameN-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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)COCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C79H107N21O20/c1-50(48-110-9)100-70-56-42-62(111-10)57(69-51(2)93-120-52(69)3)41-58(56)85-43-59(70)88-71(100)53-14-21-99(22-15-53)68(104)49-119-38-37-118-36-35-117-34-33-116-32-31-115-30-29-114-28-27-113-26-25-112-24-20-80-65(101)11-16-84-77(107)73-91-63(46-97(73)7)89-66(102)12-17-83-76(106)61-40-55(45-96(61)6)87-79(109)74-92-64(47-98(74)8)90-67(103)13-18-82-75(105)60-39-54(44-95(60)5)86-78(108)72-81-19-23-94(72)4/h19,23,39-47,50,53H,11-18,20-22,24-38,48-49H2,1-10H3,(H,80,101)(H,82,105)(H,83,106)(H,84,107)(H,86,108)(H,87,109)(H,89,102)(H,90,103)/t50-/m1/s1
InChIKeyOJTZDHXYQHUMDS-VCZQVZGSSA-N
XLogP3.75
TPSA465.47 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds50
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.85
LogP ≤ 53.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze N-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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 168737262) is N-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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)COCCOCCOCCOCCOCCOCCOCCOCCNC(=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-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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 OJTZDHXYQHUMDS-VCZQVZGSSA-N. The full InChI is InChI=1S/C79H107N21O20/c1-50(48-110-9)100-70-56-42-62(111-10)57(69-51(2)93-120-52(69)3)41-58(56)85-43-59(70)88-71(100)53-14-21-99(22-15-53)68(104)49-119-38-37-118-36-35-117-34-33-116-32-31-115-30-29-114-28-27-113-26-25-112-24-20-80-65(101)11-16-84-77(107)73-91-63(46-97(73)7)89-66(102)12-17-83-76(106)61-40-55(45-96(61)6)87-79(109)74-92-64(47-98(74)8)90-67(103)13-18-82-75(105)60-39-54(44-95(60)5)86-78(108)72-81-19-23-94(72)4/h19,23,39-47,50,53H,11-18,20-22,24-38,48-49H2,1-10H3,(H,80,101)(H,82,105)(H,83,106)(H,84,107)(H,86,108)(H,87,109)(H,89,102)(H,90,103)/t50-/m1/s1.
What are the key properties of N-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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 1670.85 g/mol, XLogP of 3.75, 50 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylamino]-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 168737262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).