3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid

C25H29ClN4O3 — CID 4897007

IUPAC3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C25H29ClN4O3/c26-21-20(29-8-6-28(7-9-29)19-4-2-1-3-5-19)15-27-30(22(21)31)25-13-17-10-18(14-25)12-24(11-17,16-25)23(32)33/h1-5,15,17-18H,6-14,16H2,(H,32,33)
InChIKeyTXMQGLINAGKFRT-UHFFFAOYSA-N
MW468.99 g/mol
LogP3.60
Rot. Bonds4

About 3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid

3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 4897007) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID4897007
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C25H29ClN4O3/c26-21-20(29-8-6-28(7-9-29)19-4-2-1-3-5-19)15-27-30(22(21)31)25-13-17-10-18(14-25)12-24(11-17,16-25)23(32)33/h1-5,15,17-18H,6-14,16H2,(H,32,33)
InChIKeyTXMQGLINAGKFRT-UHFFFAOYSA-N
XLogP3.60
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Adamantan-1-YL)-4-chloro-5-(4-phenylpiperazin-1-YL)-2,3-dihydropyridazin-3-one
CID 4886580
{(5R,7S)-3-[5-Chloro-6-oxo-4-(4-phenyl-piperazin-1-yl)-6H-pyridazin-1-yl]-adamantan-1-yl}-acetic acid
CID 1853398
2-(3-{5-Chloro-4-[(3-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 9551092
3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
CID 16194157
{(5R,7S)-3-[5-chloro-4-[(3-ethylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194160
(5R,7S)-3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1(6H)-yl]adamantane-1-carboxylic acid
CID 1961636
2-[3-[5-Chloro-6-keto-4-(p-toluidino)pyridazin-1-yl]-1-adamantyl]acetic acid
CID 9551063
{3-[5-chloro-4-[(4-ethylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194099
2-(3-{5-Chloro-4-[4-(2,4-dimethylphenyl)piperazin-1-YL]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108670
3-{5-Chloro-4-[(2,4-difluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 2030719
3-{5-Chloro-4-[(3-fluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 7416525
3-{5-Chloro-4-[(3-fluoro-4-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 20108549

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid (CID 4897007) is 3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is TXMQGLINAGKFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c26-21-20(29-8-6-28(7-9-29)19-4-2-1-3-5-19)15-27-30(22(21)31)25-13-17-10-18(14-25)12-24(11-17,16-25)23(32)33/h1-5,15,17-18H,6-14,16H2,(H,32,33).
What are the key properties of 3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid?
3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 468.99 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 4897007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).