1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride

C22H23Cl2N5O5 — CID 22004377

IUPAC1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCOc1ccc(CNc2nnc(N3CCC(C(=O)O)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl.Cl
InChIInChI=1S/C22H22ClN5O5.ClH/c1-33-19-5-2-13(10-18(19)23)12-24-20-17-11-15(28(31)32)3-4-16(17)21(26-25-20)27-8-6-14(7-9-27)22(29)30;/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,25)(H,29,30);1H
InChIKeyRXUDFWAIDZTBKK-UHFFFAOYSA-N
MW508.36 g/mol
LogP4.53
Rot. Bonds7

About 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride

1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 22004377) has the molecular formula C22H23Cl2N5O5 and a molecular weight of 508.36 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID22004377
Molecular FormulaC22H23Cl2N5O5
Molecular Weight508.36 g/mol
Exact Mass507.11
IUPAC Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCOc1ccc(CNc2nnc(N3CCC(C(=O)O)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl.Cl
InChIInChI=1S/C22H22ClN5O5.ClH/c1-33-19-5-2-13(10-18(19)23)12-24-20-17-11-15(28(31)32)3-4-16(17)21(26-25-20)27-8-6-14(7-9-27)22(29)30;/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,25)(H,29,30);1H
InChIKeyRXUDFWAIDZTBKK-UHFFFAOYSA-N
XLogP4.53
TPSA130.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride
CID 22004382
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
CID 10836947
azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate
CID 174373113
7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine
CID 20646856
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol
CID 10814568
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]piperidin-4-yl]methanol
CID 18342428
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
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
CID 11799164

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride (CID 22004377) is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride is COc1ccc(CNc2nnc(N3CCC(C(=O)O)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl.Cl.
What is the InChIKey of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is RXUDFWAIDZTBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O5.ClH/c1-33-19-5-2-13(10-18(19)23)12-24-20-17-11-15(28(31)32)3-4-16(17)21(26-25-20)27-8-6-14(7-9-27)22(29)30;/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,25)(H,29,30);1H.
What are the key properties of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride?
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 508.36 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 22004377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).