4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid

C22H23ClN4O4 — CID 10836947

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
SMILESCOc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(=O)O)cc23)cc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-31-19-5-2-13(10-18(19)23)12-24-20-17-11-14(22(29)30)3-4-16(17)21(26-25-20)27-8-6-15(28)7-9-27/h2-5,10-11,15,28H,6-9,12H2,1H3,(H,24,25)(H,29,30)
InChIKeyXHWKQKJBVUTRNQ-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.56
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid

4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid (PubChem CID 10836947) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
PubChem CID10836947
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
SMILESCOc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(=O)O)cc23)cc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-31-19-5-2-13(10-18(19)23)12-24-20-17-11-14(22(29)30)3-4-16(17)21(26-25-20)27-8-6-15(28)7-9-27/h2-5,10-11,15,28H,6-9,12H2,1H3,(H,24,25)(H,29,30)
InChIKeyXHWKQKJBVUTRNQ-UHFFFAOYSA-N
XLogP3.56
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine
CID 20646856
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride
CID 22004377
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride
CID 22004382
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride
CID 162243259
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
CID 18342439
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phthalazine-6-carbonitrile
CID 90873579
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol
CID 20628168
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol
CID 10814568

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid (CID 10836947) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid is COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(=O)O)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid?
The InChIKey is XHWKQKJBVUTRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-31-19-5-2-13(10-18(19)23)12-24-20-17-11-14(22(29)30)3-4-16(17)21(26-25-20)27-8-6-15(28)7-9-27/h2-5,10-11,15,28H,6-9,12H2,1H3,(H,24,25)(H,29,30).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid?
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid has a molecular weight of 442.90 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid is sourced from PubChem (CID 10836947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).