2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one

C64H70N12O11 — CID 177158739

IUPAC2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one
SMILESCOC[C@@H]1CN(c2ccc3c(=O)n(CCc4cc(OC)c(OC)c(-c5cccc6nn(CCc7nc8cc(N9CCCOCC9)ccc8c(=O)n7CCc7ccc(OC)c(OC)c7)c(=O)n56)c4)c(CCn4nc5ccccn5c4=O)nc3c2)C[C@@H](C)O1
InChIInChI=1S/C64H70N12O11/c1-41-38-70(39-46(87-41)40-81-2)45-16-18-48-51(37-45)66-56(22-28-74-63(79)73-25-8-7-12-58(73)67-74)72(62(48)78)27-21-43-33-49(60(85-6)55(35-43)84-5)52-11-9-13-59-68-75(64(80)76(52)59)29-23-57-65-50-36-44(69-24-10-31-86-32-30-69)15-17-47(50)61(77)71(57)26-20-42-14-19-53(82-3)54(34-42)83-4/h7-9,11-19,25,33-37,41,46H,10,20-24,26-32,38-40H2,1-6H3/t41-,46+/m1/s1
InChIKeyLSXMDJXZQIMETR-AGTKMYHESA-N
MW1183.34 g/mol
LogP5.86
Rot. Bonds21

About 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one

2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one (PubChem CID 177158739) has the molecular formula C64H70N12O11 and a molecular weight of 1183.34 g/mol. Its IUPAC name is 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one
PubChem CID177158739
Molecular FormulaC64H70N12O11
Molecular Weight1183.34 g/mol
Exact Mass1182.53
IUPAC Name2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one
SMILESCOC[C@@H]1CN(c2ccc3c(=O)n(CCc4cc(OC)c(OC)c(-c5cccc6nn(CCc7nc8cc(N9CCCOCC9)ccc8c(=O)n7CCc7ccc(OC)c(OC)c7)c(=O)n56)c4)c(CCn4nc5ccccn5c4=O)nc3c2)C[C@@H](C)O1
InChIInChI=1S/C64H70N12O11/c1-41-38-70(39-46(87-41)40-81-2)45-16-18-48-51(37-45)66-56(22-28-74-63(79)73-25-8-7-12-58(73)67-74)72(62(48)78)27-21-43-33-49(60(85-6)55(35-43)84-5)52-11-9-13-59-68-75(64(80)76(52)59)29-23-57-65-50-36-44(69-24-10-31-86-32-30-69)15-17-47(50)61(77)71(57)26-20-42-14-19-53(82-3)54(34-42)83-4/h7-9,11-19,25,33-37,41,46H,10,20-24,26-32,38-40H2,1-6H3/t41-,46+/m1/s1
InChIKeyLSXMDJXZQIMETR-AGTKMYHESA-N
XLogP5.86
TPSA219.47 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.34
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one with MolForge

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Related Compounds

3-[2-(3,3-dimethyl-2-oxo-1H-indol-5-yl)ethyl]-7-morpholin-4-yl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-4-one
CID 177158468
6'-[2-[7-[(1R,5S)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 177158563
2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione
CID 177158470
2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-(2-morpholin-4-ylethyl)isoindole-1,3-dione
CID 177159086
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one
CID 4109718
7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-3-[2-(2-methoxypyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-2-[(2R)-oxetan-2-yl]quinazolin-4-one
CID 177159880
4-[2-[7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-2-methyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 177159845
4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177159063
2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
CID 177159194
(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805416
2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177158980
2-cyclobutyl-7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one
CID 177159927

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one?
The IUPAC name of 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one (CID 177158739) is 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one.
What is the SMILES notation for 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one?
The canonical SMILES for 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one is COC[C@@H]1CN(c2ccc3c(=O)n(CCc4cc(OC)c(OC)c(-c5cccc6nn(CCc7nc8cc(N9CCCOCC9)ccc8c(=O)n7CCc7ccc(OC)c(OC)c7)c(=O)n56)c4)c(CCn4nc5ccccn5c4=O)nc3c2)C[C@@H](C)O1.
What is the InChIKey of 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one?
The InChIKey is LSXMDJXZQIMETR-AGTKMYHESA-N. The full InChI is InChI=1S/C64H70N12O11/c1-41-38-70(39-46(87-41)40-81-2)45-16-18-48-51(37-45)66-56(22-28-74-63(79)73-25-8-7-12-58(73)67-74)72(62(48)78)27-21-43-33-49(60(85-6)55(35-43)84-5)52-11-9-13-59-68-75(64(80)76(52)59)29-23-57-65-50-36-44(69-24-10-31-86-32-30-69)15-17-47(50)61(77)71(57)26-20-42-14-19-53(82-3)54(34-42)83-4/h7-9,11-19,25,33-37,41,46H,10,20-24,26-32,38-40H2,1-6H3/t41-,46+/m1/s1.
What are the key properties of 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one?
2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one has a molecular weight of 1183.34 g/mol, XLogP of 5.86, 21 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one is sourced from PubChem (CID 177158739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).