2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide

C20H29N5O5 — CID 59996717

IUPAC2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide
SMILESCC(C)[C@H](CO)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)n(C)c1=O
InChIInChI=1S/C20H29N5O5/c1-11(2)14(10-26)22-16-15(19(29)24(5)25(6)20(16)30)21-13-9-7-8-12(17(13)27)18(28)23(3)4/h7-9,11,14,21-22,26-27H,10H2,1-6H3/t14-/m0/s1
InChIKeyBGNGCCMPCHZXPM-AWEZNQCLSA-N
MW419.48 g/mol
LogP0.66
Rot. Bonds7

About 2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide

2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide (PubChem CID 59996717) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide
PubChem CID59996717
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide
SMILESCC(C)[C@H](CO)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)n(C)c1=O
InChIInChI=1S/C20H29N5O5/c1-11(2)14(10-26)22-16-15(19(29)24(5)25(6)20(16)30)21-13-9-7-8-12(17(13)27)18(28)23(3)4/h7-9,11,14,21-22,26-27H,10H2,1-6H3/t14-/m0/s1
InChIKeyBGNGCCMPCHZXPM-AWEZNQCLSA-N
XLogP0.66
TPSA128.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide
CID 59996766
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
CID 20772554
3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736181
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735998
2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide
CID 20772558
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
3-[[3,4-dioxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-(1-phenylpropylamino)pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772949
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996626
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide (CID 59996717) is 2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide is CC(C)[C@H](CO)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)n(C)c1=O.
What is the InChIKey of 2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is BGNGCCMPCHZXPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-11(2)14(10-26)22-16-15(19(29)24(5)25(6)20(16)30)21-13-9-7-8-12(17(13)27)18(28)23(3)4/h7-9,11,14,21-22,26-27H,10H2,1-6H3/t14-/m0/s1.
What are the key properties of 2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide?
2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 419.48 g/mol, XLogP of 0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 59996717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).