1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide

C23H23ClN6O2 — CID 11799164

IUPAC1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CNc2nncc3c(N4CCC(C(N)=O)CC4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C23H23ClN6O2/c1-32-21-3-2-14(9-19(21)24)12-27-23-17-8-15(11-25)10-20(18(17)13-28-29-23)30-6-4-16(5-7-30)22(26)31/h2-3,8-10,13,16H,4-7,12H2,1H3,(H2,26,31)(H,27,29)
InChIKeyWAKWIGJGFGGIJO-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.48
Rot. Bonds6

About 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide

1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide (PubChem CID 11799164) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
PubChem CID11799164
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CNc2nncc3c(N4CCC(C(N)=O)CC4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C23H23ClN6O2/c1-32-21-3-2-14(9-19(21)24)12-27-23-17-8-15(11-25)10-20(18(17)13-28-29-23)30-6-4-16(5-7-30)22(26)31/h2-3,8-10,13,16H,4-7,12H2,1H3,(H2,26,31)(H,27,29)
InChIKeyWAKWIGJGFGGIJO-UHFFFAOYSA-N
XLogP3.48
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile
CID 11798261
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol
CID 10814568
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid
CID 21183949
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411
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-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride
CID 22004377
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-oxo-1-pyridinyl)phthalazine-6-carbonitrile
CID 22004398
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
CID 10836947
(3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride
CID 10551169
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile
CID 22744631
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
CID 171346719

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide (CID 11799164) is 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide is COc1ccc(CNc2nncc3c(N4CCC(C(N)=O)CC4)cc(C#N)cc23)cc1Cl.
What is the InChIKey of 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide?
The InChIKey is WAKWIGJGFGGIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-32-21-3-2-14(9-19(21)24)12-27-23-17-8-15(11-25)10-20(18(17)13-28-29-23)30-6-4-16(5-7-30)22(26)31/h2-3,8-10,13,16H,4-7,12H2,1H3,(H2,26,31)(H,27,29).
What are the key properties of 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide?
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 11799164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).