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

C26H26N4O7 — CID 68818486

IUPAC[3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]methylcarbamic acid
SMILESCOc1cc2nccc(OCCn3nc(-c4cccc(CNC(=O)O)c4)ccc3=O)c2cc1C(O)CO
InChIInChI=1S/C26H26N4O7/c1-36-24-13-21-18(12-19(24)22(32)15-31)23(7-8-27-21)37-10-9-30-25(33)6-5-20(29-30)17-4-2-3-16(11-17)14-28-26(34)35/h2-8,11-13,22,28,31-32H,9-10,14-15H2,1H3,(H,34,35)
InChIKeyYZWSBGWSLZHKHN-UHFFFAOYSA-N
MW506.52 g/mol
LogP2.34
Rot. Bonds10

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 68818486) 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 CID68818486
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(CNC(=O)O)c4)ccc3=O)c2cc1C(O)CO
InChIInChI=1S/C26H26N4O7/c1-36-24-13-21-18(12-19(24)22(32)15-31)23(7-8-27-21)37-10-9-30-25(33)6-5-20(29-30)17-4-2-3-16(11-17)14-28-26(34)35/h2-8,11-13,22,28,31-32H,9-10,14-15H2,1H3,(H,34,35)
InChIKeyYZWSBGWSLZHKHN-UHFFFAOYSA-N
XLogP2.34
TPSA156.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[1-[2-[6-(1,2-dihydroxyethyl)-7-methoxyquinolin-4-yl]oxyethyl]-6-oxopyridazin-3-yl]phenyl]-methylcarbamic acid
CID 68818487
tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate
CID 59843057
2-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-phenylpyridazin-3-one
CID 25016340
6-bromo-4-(2-bromoethoxy)-7-methoxyquinoline;6-bromo-4-chloro-7-methoxyquinoline;2-(6-bromo-7-methoxyquinolin-4-yl)oxyethanol;tert-butyl N-[[3-[1-[2-(6-bromo-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-(6-chloropyridazin-3-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]methyl]carbamate;3,6-dichloropyridazine
CID 159185263
6-(4-fluorophenyl)-2-[2-(7-methoxyquinolin-4-yl)oxyethyl]pyridazin-3-one
CID 25019685
6-[4-[(1S)-1-aminoethyl]-3-chlorophenyl]-2-[2-(7-methoxyquinolin-4-yl)oxyethyl]pyridazin-3-one
CID 59843083
2-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-(5-methyl-2-pyridinyl)pyridazin-3-one
CID 25016081
2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 7666380
(R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 59843093
N-[(4-methoxyphenyl)methyl]-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885202
N-benzyl-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7666195
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7660007

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 68818486) 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(CNC(=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 YZWSBGWSLZHKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-36-24-13-21-18(12-19(24)22(32)15-31)23(7-8-27-21)37-10-9-30-25(33)6-5-20(29-30)17-4-2-3-16(11-17)14-28-26(34)35/h2-8,11-13,22,28,31-32H,9-10,14-15H2,1H3,(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 2.34, 10 rotatable bonds, 4 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 68818486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).