1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol

C21H22ClN5O4 — CID 10814568

IUPAC1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol
SMILESCOc1ccc(CNc2nncc3c(N4CCC(O)CC4)cc([N+](=O)[O-])cc23)cc1Cl
InChIInChI=1S/C21H22ClN5O4/c1-31-20-3-2-13(8-18(20)22)11-23-21-16-9-14(27(29)30)10-19(17(16)12-24-25-21)26-6-4-15(28)5-7-26/h2-3,8-10,12,15,28H,4-7,11H2,1H3,(H,23,25)
InChIKeyAZSSSPCQFUMRHU-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.77
Rot. Bonds6

About 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol

1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol (PubChem CID 10814568) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol
PubChem CID10814568
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol
SMILESCOc1ccc(CNc2nncc3c(N4CCC(O)CC4)cc([N+](=O)[O-])cc23)cc1Cl
InChIInChI=1S/C21H22ClN5O4/c1-31-20-3-2-13(8-18(20)22)11-23-21-16-9-14(27(29)30)10-19(17(16)12-24-25-21)26-6-4-15(28)5-7-26/h2-3,8-10,12,15,28H,4-7,11H2,1H3,(H,23,25)
InChIKeyAZSSSPCQFUMRHU-UHFFFAOYSA-N
XLogP3.77
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.77
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

1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
CID 11799164
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
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
CID 10836947
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile
CID 11798261
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-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
1-(2-chloro-5-methoxy-4-nitrophenyl)piperidin-4-ol
CID 130270921
N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 142684119
azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate
CID 174373113
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol?
The IUPAC name of 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol (CID 10814568) is 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol.
What is the SMILES notation for 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol?
The canonical SMILES for 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol is COc1ccc(CNc2nncc3c(N4CCC(O)CC4)cc([N+](=O)[O-])cc23)cc1Cl.
What is the InChIKey of 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol?
The InChIKey is AZSSSPCQFUMRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-31-20-3-2-13(8-18(20)22)11-23-21-16-9-14(27(29)30)10-19(17(16)12-24-25-21)26-6-4-15(28)5-7-26/h2-3,8-10,12,15,28H,4-7,11H2,1H3,(H,23,25).
What are the key properties of 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol?
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol has a molecular weight of 443.89 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol is sourced from PubChem (CID 10814568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).