4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine

C27H34ClN3O3 — CID 169313415

IUPAC4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine
SMILESCc1nnc(Cl)c2cc(N3CCOCC3)c(OCCCCCCCOCc3ccccc3)cc12
InChIInChI=1S/C27H34ClN3O3/c1-21-23-19-26(25(31-12-16-32-17-13-31)18-24(23)27(28)30-29-21)34-15-9-4-2-3-8-14-33-20-22-10-6-5-7-11-22/h5-7,10-11,18-19H,2-4,8-9,12-17,20H2,1H3
InChIKeyPFTUJVDXRSLTKM-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.97
Rot. Bonds12

About 4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine

4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine (PubChem CID 169313415) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine.

Molecular Properties

Compound Name4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine
PubChem CID169313415
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine
SMILESCc1nnc(Cl)c2cc(N3CCOCC3)c(OCCCCCCCOCc3ccccc3)cc12
InChIInChI=1S/C27H34ClN3O3/c1-21-23-19-26(25(31-12-16-32-17-13-31)18-24(23)27(28)30-29-21)34-15-9-4-2-3-8-14-33-20-22-10-6-5-7-11-22/h5-7,10-11,18-19H,2-4,8-9,12-17,20H2,1H3
InChIKeyPFTUJVDXRSLTKM-UHFFFAOYSA-N
XLogP5.97
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-Chlorophenyl)-3-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]pyridazine
CID 22115683
4-(1-Benzylpiperidin-4-yl)-1-chloro-7-methoxyphthalazine
CID 57691727
4-Methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine
CID 66964876
3-[1,8-Bis(4-methylpiperazin-1-yl)naphthalen-2-yl]oxy-6-phenylpyridazine
CID 67693861
4-Methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine
CID 91306492
4-Ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol
CID 143437387
1-Benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine
CID 144805459
1-Chloro-4-[(2-methylpropan-2-yl)oxy]phthalazine;1-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]piperidine
CID 159210652
6-Chloro-4,9-dimethylpyridazino[4,5-g][1,4]benzoxazin-3-one
CID 167310862
7-Chloro-5,10-dimethyl-2,3-dihydropyridazino[4,5-h][1,5]benzoxazepin-4-one
CID 169194500
6'-Chloro-4',9'-dimethylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one
CID 169194730
6'-Chloro-9'-methyl-4'-propan-2-ylspiro[cyclopropane-1,2'-pyridazino[4,5-g][1,4]benzoxazine]-3'-one
CID 169194902

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine?
The IUPAC name of 4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine (CID 169313415) is 4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine.
What is the SMILES notation for 4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine?
The canonical SMILES for 4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine is Cc1nnc(Cl)c2cc(N3CCOCC3)c(OCCCCCCCOCc3ccccc3)cc12.
What is the InChIKey of 4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine?
The InChIKey is PFTUJVDXRSLTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-21-23-19-26(25(31-12-16-32-17-13-31)18-24(23)27(28)30-29-21)34-15-9-4-2-3-8-14-33-20-22-10-6-5-7-11-22/h5-7,10-11,18-19H,2-4,8-9,12-17,20H2,1H3.
What are the key properties of 4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine?
4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine has a molecular weight of 484.04 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-methyl-7-(7-phenylmethoxyheptoxy)phthalazin-6-yl]morpholine is sourced from PubChem (CID 169313415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).