[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium

C24H30N5O4+ — CID 163955306

IUPAC[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
SMILESCC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)NC(=[NH2+])/C=C\NC)c1
InChIInChI=1S/C24H29N5O4/c1-4-16(2)32-19-12-17(23(30)28-22(25)8-9-26-3)13-20(14-19)33-18-6-7-21(27-15-18)24(31)29-10-5-11-29/h6-9,12-16,26H,4-5,10-11H2,1-3H3,(H2,25,28,30)/p+1/b9-8-/t16-/m0/s1
InChIKeySCVGCYPWFFGPPW-QWGSZXSUSA-O
MW452.54 g/mol
LogP1.52
Rot. Bonds9

About [(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium

[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium (PubChem CID 163955306) has the molecular formula C24H30N5O4+ and a molecular weight of 452.54 g/mol. Its IUPAC name is [(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
PubChem CID163955306
Molecular FormulaC24H30N5O4+
Molecular Weight452.54 g/mol
Exact Mass452.23
IUPAC Name[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
SMILESCC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)NC(=[NH2+])/C=C\NC)c1
InChIInChI=1S/C24H29N5O4/c1-4-16(2)32-19-12-17(23(30)28-22(25)8-9-26-3)13-20(14-19)33-18-6-7-21(27-15-18)24(31)29-10-5-11-29/h6-9,12-16,26H,4-5,10-11H2,1-3H3,(H2,25,28,30)/p+1/b9-8-/t16-/m0/s1
InChIKeySCVGCYPWFFGPPW-QWGSZXSUSA-O
XLogP1.52
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-[[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S,3S)-3-hydroxybutan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163937289
[(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143391757
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 143391741
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide
CID 143391745
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69085165
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-(4,5-dihydro-1,3-thiazol-2-yl)-5-propan-2-yloxybenzamide
CID 70831898
[(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143406453
3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 59404941
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-(oxolan-3-yloxy)benzamide
CID 143391831
3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid
CID 163632565
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 162561192
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 143391772

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The IUPAC name of [(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium (CID 163955306) is [(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium.
What is the SMILES notation for [(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The canonical SMILES for [(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium is CC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)NC(=[NH2+])/C=C\NC)c1.
What is the InChIKey of [(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The InChIKey is SCVGCYPWFFGPPW-QWGSZXSUSA-O. The full InChI is InChI=1S/C24H29N5O4/c1-4-16(2)32-19-12-17(23(30)28-22(25)8-9-26-3)13-20(14-19)33-18-6-7-21(27-15-18)24(31)29-10-5-11-29/h6-9,12-16,26H,4-5,10-11H2,1-3H3,(H2,25,28,30)/p+1/b9-8-/t16-/m0/s1.
What are the key properties of [(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium has a molecular weight of 452.54 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium is sourced from PubChem (CID 163955306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).