[3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid

C26H26N4O7 — CID 68818487

IUPAC[3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid
SMILESCOc1cc2nccc(OCCn3nc(-c4cccc(N(C)C(=O)O)c4)ccc3=O)c2cc1C(O)CO
InChIInChI=1S/C26H26N4O7/c1-29(26(34)35)17-5-3-4-16(12-17)20-6-7-25(33)30(28-20)10-11-37-23-8-9-27-21-14-24(36-2)19(13-18(21)23)22(32)15-31/h3-9,12-14,22,31-32H,10-11,15H2,1-2H3,(H,34,35)
InChIKeyKKCLLUOXNDPGOJ-UHFFFAOYSA-N
MW506.52 g/mol
LogP2.69
Rot. Bonds9

About [3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid

[3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid (PubChem CID 68818487) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is [3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid
PubChem CID68818487
Molecular FormulaC26H26N4O7
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC Name[3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid
SMILESCOc1cc2nccc(OCCn3nc(-c4cccc(N(C)C(=O)O)c4)ccc3=O)c2cc1C(O)CO
InChIInChI=1S/C26H26N4O7/c1-29(26(34)35)17-5-3-4-16(12-17)20-6-7-25(33)30(28-20)10-11-37-23-8-9-27-21-14-24(36-2)19(13-18(21)23)22(32)15-31/h3-9,12-14,22,31-32H,10-11,15H2,1-2H3,(H,34,35)
InChIKeyKKCLLUOXNDPGOJ-UHFFFAOYSA-N
XLogP2.69
TPSA147.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid?
The IUPAC name of [3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid (CID 68818487) is [3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid?
The canonical SMILES for [3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid is COc1cc2nccc(OCCn3nc(-c4cccc(N(C)C(=O)O)c4)ccc3=O)c2cc1C(O)CO.
What is the InChIKey of [3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid?
The InChIKey is KKCLLUOXNDPGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-29(26(34)35)17-5-3-4-16(12-17)20-6-7-25(33)30(28-20)10-11-37-23-8-9-27-21-14-24(36-2)19(13-18(21)23)22(32)15-31/h3-9,12-14,22,31-32H,10-11,15H2,1-2H3,(H,34,35).
What are the key properties of [3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid?
[3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid has a molecular weight of 506.52 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 68818487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).