(4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C24H32BrN5O5 — CID 139774173

IUPAC(4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(NCC(C)(C)NC[C@H](O)COC2=CC(Br)([N+](=O)[O-])CC=C2)cc1
InChIInChI=1S/C24H32BrN5O5/c1-16-11-21(32)28-29-22(16)17-6-8-18(9-7-17)26-15-23(2,3)27-13-19(31)14-35-20-5-4-10-24(25,12-20)30(33)34/h4-9,12,16,19,26-27,31H,10-11,13-15H2,1-3H3,(H,28,32)/t16-,19+,24?/m1/s1
InChIKeyYXWSVQIYOCBSMH-OFYJWOHPSA-N
MW550.45 g/mol
LogP2.92
Rot. Bonds11

About (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

(4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 139774173) has the molecular formula C24H32BrN5O5 and a molecular weight of 550.45 g/mol. Its IUPAC name is (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID139774173
Molecular FormulaC24H32BrN5O5
Molecular Weight550.45 g/mol
Exact Mass549.16
IUPAC Name(4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(NCC(C)(C)NC[C@H](O)COC2=CC(Br)([N+](=O)[O-])CC=C2)cc1
InChIInChI=1S/C24H32BrN5O5/c1-16-11-21(32)28-29-22(16)17-6-8-18(9-7-17)26-15-23(2,3)27-13-19(31)14-35-20-5-4-10-24(25,12-20)30(33)34/h4-9,12,16,19,26-27,31H,10-11,13-15H2,1-3H3,(H,28,32)/t16-,19+,24?/m1/s1
InChIKeyYXWSVQIYOCBSMH-OFYJWOHPSA-N
XLogP2.92
TPSA138.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 139774173) is (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C[C@@H]1CC(=O)NN=C1c1ccc(NCC(C)(C)NC[C@H](O)COC2=CC(Br)([N+](=O)[O-])CC=C2)cc1.
What is the InChIKey of (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is YXWSVQIYOCBSMH-OFYJWOHPSA-N. The full InChI is InChI=1S/C24H32BrN5O5/c1-16-11-21(32)28-29-22(16)17-6-8-18(9-7-17)26-15-23(2,3)27-13-19(31)14-35-20-5-4-10-24(25,12-20)30(33)34/h4-9,12,16,19,26-27,31H,10-11,13-15H2,1-3H3,(H,28,32)/t16-,19+,24?/m1/s1.
What are the key properties of (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
(4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 550.45 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 139774173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).