[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone

C34H44N6O3 — CID 176562262

IUPAC[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
SMILESCC1OC(c2ccc(C(=O)N3CCN(CC4CCCCC4)CC3)cc2)CN(c2cc(-c3ccccc3O)nnc2N)C1C
InChIInChI=1S/C34H44N6O3/c1-23-24(2)43-32(22-40(23)30-20-29(36-37-33(30)35)28-10-6-7-11-31(28)41)26-12-14-27(15-13-26)34(42)39-18-16-38(17-19-39)21-25-8-4-3-5-9-25/h6-7,10-15,20,23-25,32,41H,3-5,8-9,16-19,21-22H2,1-2H3,(H2,35,37)
InChIKeyFNNKXCWSQIGKGW-UHFFFAOYSA-N
MW584.77 g/mol
LogP5.12
Rot. Bonds6

About [4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone

[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone (PubChem CID 176562262) has the molecular formula C34H44N6O3 and a molecular weight of 584.77 g/mol. Its IUPAC name is [4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
PubChem CID176562262
Molecular FormulaC34H44N6O3
Molecular Weight584.77 g/mol
Exact Mass584.35
IUPAC Name[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
SMILESCC1OC(c2ccc(C(=O)N3CCN(CC4CCCCC4)CC3)cc2)CN(c2cc(-c3ccccc3O)nnc2N)C1C
InChIInChI=1S/C34H44N6O3/c1-23-24(2)43-32(22-40(23)30-20-29(36-37-33(30)35)28-10-6-7-11-31(28)41)26-12-14-27(15-13-26)34(42)39-18-16-38(17-19-39)21-25-8-4-3-5-9-25/h6-7,10-15,20,23-25,32,41H,3-5,8-9,16-19,21-22H2,1-2H3,(H2,35,37)
InChIKeyFNNKXCWSQIGKGW-UHFFFAOYSA-N
XLogP5.12
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone (CID 176562262) is [4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone is CC1OC(c2ccc(C(=O)N3CCN(CC4CCCCC4)CC3)cc2)CN(c2cc(-c3ccccc3O)nnc2N)C1C.
What is the InChIKey of [4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone?
The InChIKey is FNNKXCWSQIGKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O3/c1-23-24(2)43-32(22-40(23)30-20-29(36-37-33(30)35)28-10-6-7-11-31(28)41)26-12-14-27(15-13-26)34(42)39-18-16-38(17-19-39)21-25-8-4-3-5-9-25/h6-7,10-15,20,23-25,32,41H,3-5,8-9,16-19,21-22H2,1-2H3,(H2,35,37).
What are the key properties of [4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone?
[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone has a molecular weight of 584.77 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5,6-dimethylmorpholin-2-yl]phenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 176562262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).