2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide

C54H54N12O9 — CID 123131633

IUPAC2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)NCCOCCNC(=O)Cn1c(=O)n([C@@H](C)c2ccccn2)c2c3cc(OC)c(-c4c(C)noc4C)cc3ncc21
InChIInChI=1S/C54H54N12O9/c1-29-49(33(5)74-61-29)37-21-41-35(23-45(37)71-7)51-43(25-59-41)63(53(69)65(51)31(3)39-13-9-11-15-55-39)27-47(67)57-17-19-73-20-18-58-48(68)28-64-44-26-60-42-22-38(50-30(2)62-75-34(50)6)46(72-8)24-36(42)52(44)66(54(64)70)32(4)40-14-10-12-16-56-40/h9-16,21-26,31-32H,17-20,27-28H2,1-8H3,(H,57,67)(H,58,68)/t31-,32+
InChIKeyJCGSQIXZALUTFO-MEKGRNQZSA-N
MW1015.10 g/mol
LogP6.53
Rot. Bonds18

About 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide

2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide (PubChem CID 123131633) has the molecular formula C54H54N12O9 and a molecular weight of 1015.10 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide
PubChem CID123131633
Molecular FormulaC54H54N12O9
Molecular Weight1015.10 g/mol
Exact Mass1014.41
IUPAC Name2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)NCCOCCNC(=O)Cn1c(=O)n([C@@H](C)c2ccccn2)c2c3cc(OC)c(-c4c(C)noc4C)cc3ncc21
InChIInChI=1S/C54H54N12O9/c1-29-49(33(5)74-61-29)37-21-41-35(23-45(37)71-7)51-43(25-59-41)63(53(69)65(51)31(3)39-13-9-11-15-55-39)27-47(67)57-17-19-73-20-18-58-48(68)28-64-44-26-60-42-22-38(50-30(2)62-75-34(50)6)46(72-8)24-36(42)52(44)66(54(64)70)32(4)40-14-10-12-16-56-40/h9-16,21-26,31-32H,17-20,27-28H2,1-8H3,(H,57,67)(H,58,68)/t31-,32+
InChIKeyJCGSQIXZALUTFO-MEKGRNQZSA-N
XLogP6.53
TPSA243.37 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.10
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide?
The IUPAC name of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide (CID 123131633) is 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide is COc1cc2c(cc1-c1c(C)noc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1CC(=O)NCCOCCNC(=O)Cn1c(=O)n([C@@H](C)c2ccccn2)c2c3cc(OC)c(-c4c(C)noc4C)cc3ncc21.
What is the InChIKey of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide?
The InChIKey is JCGSQIXZALUTFO-MEKGRNQZSA-N. The full InChI is InChI=1S/C54H54N12O9/c1-29-49(33(5)74-61-29)37-21-41-35(23-45(37)71-7)51-43(25-59-41)63(53(69)65(51)31(3)39-13-9-11-15-55-39)27-47(67)57-17-19-73-20-18-58-48(68)28-64-44-26-60-42-22-38(50-30(2)62-75-34(50)6)46(72-8)24-36(42)52(44)66(54(64)70)32(4)40-14-10-12-16-56-40/h9-16,21-26,31-32H,17-20,27-28H2,1-8H3,(H,57,67)(H,58,68)/t31-,32+.
What are the key properties of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide?
2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide has a molecular weight of 1015.10 g/mol, XLogP of 6.53, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]-N-[2-[2-[[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetyl]amino]ethoxy]ethyl]acetamide is sourced from PubChem (CID 123131633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).