azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate

C24H28ClN5O5 — CID 174373113

IUPACazane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nnc(Cc3ccc(OC)c(Cl)c3)c3cc([N+](=O)[O-])ccc23)CC1.N
InChIInChI=1S/C24H25ClN4O5.H3N/c1-3-34-24(30)16-8-10-28(11-9-16)23-18-6-5-17(29(31)32)14-19(18)21(26-27-23)13-15-4-7-22(33-2)20(25)12-15;/h4-7,12,14,16H,3,8-11,13H2,1-2H3;1H3
InChIKeyOWUKDMAKOPARQT-UHFFFAOYSA-N
MW501.97 g/mol
LogP4.73
Rot. Bonds7

About azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate

azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate (PubChem CID 174373113) has the molecular formula C24H28ClN5O5 and a molecular weight of 501.97 g/mol. Its IUPAC name is azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameazane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate
PubChem CID174373113
Molecular FormulaC24H28ClN5O5
Molecular Weight501.97 g/mol
Exact Mass501.18
IUPAC Nameazane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nnc(Cc3ccc(OC)c(Cl)c3)c3cc([N+](=O)[O-])ccc23)CC1.N
InChIInChI=1S/C24H25ClN4O5.H3N/c1-3-34-24(30)16-8-10-28(11-9-16)23-18-6-5-17(29(31)32)14-19(18)21(26-27-23)13-15-4-7-22(33-2)20(25)12-15;/h4-7,12,14,16H,3,8-11,13H2,1-2H3;1H3
InChIKeyOWUKDMAKOPARQT-UHFFFAOYSA-N
XLogP4.73
TPSA142.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

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
ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate
CID 152694766
ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
CID 172774199
5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 142632947
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
CID 10836947
ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
CID 42864342
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol
CID 10814568
ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168532604

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate?
The IUPAC name of azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate (CID 174373113) is azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate?
The canonical SMILES for azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nnc(Cc3ccc(OC)c(Cl)c3)c3cc([N+](=O)[O-])ccc23)CC1.N.
What is the InChIKey of azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate?
The InChIKey is OWUKDMAKOPARQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O5.H3N/c1-3-34-24(30)16-8-10-28(11-9-16)23-18-6-5-17(29(31)32)14-19(18)21(26-27-23)13-15-4-7-22(33-2)20(25)12-15;/h4-7,12,14,16H,3,8-11,13H2,1-2H3;1H3.
What are the key properties of azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate?
azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate has a molecular weight of 501.97 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 174373113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).