3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid

C22H24ClN3O4 — CID 4860113

IUPAC3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C22H24ClN3O4/c1-30-18-3-2-15(21(28)29)7-16(18)25-17-11-24-26(20(27)19(17)23)22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,11-14,25H,4-6,8-10H2,1H3,(H,28,29)
InChIKeyYOEJACDHXHDMQG-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.27
Rot. Bonds5

About 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid

3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid (PubChem CID 4860113) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid
PubChem CID4860113
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C22H24ClN3O4/c1-30-18-3-2-15(21(28)29)7-16(18)25-17-11-24-26(20(27)19(17)23)22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,11-14,25H,4-6,8-10H2,1H3,(H,28,29)
InChIKeyYOEJACDHXHDMQG-UHFFFAOYSA-N
XLogP4.27
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid (CID 4860113) is 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid?
The InChIKey is YOEJACDHXHDMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-30-18-3-2-15(21(28)29)7-16(18)25-17-11-24-26(20(27)19(17)23)22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,11-14,25H,4-6,8-10H2,1H3,(H,28,29).
What are the key properties of 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid?
3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid has a molecular weight of 429.90 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 4860113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).