[(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

C23H29N6O5+ — CID 163937289

About [(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

[(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 (PubChem CID 163937289) has the molecular formula C23H29N6O5+ and a molecular weight of 469.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 163937289
• Molecular Formula: C23H29N6O5+
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.22
• IUPAC Name: [(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
• SMILES: CN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(O[C@@H](C)[C@H](C)O)c1
• InChI: InChI=1S/C23H28N6O5/c1-14(30)15(2)33-17-9-16(22(31)28-20(24)5-6-25-3)10-18(11-17)34-21-13-26-19(12-27-21)23(32)29-7-4-8-29/h5-6,9-15,25,30H,4,7-8H2,1-3H3,(H2,24,28,31)/p+1/b6-5-/t14-,15-/m0/s1
• InChIKey: RNXKCNWSEMDEHK-LUNKNMTDSA-O
• XLogP: -0.12
• TPSA: 151.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(O[C@@H](C)[C@H](C)O)c1.

What is the InChIKey of [(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?

The InChIKey is RNXKCNWSEMDEHK-LUNKNMTDSA-O. The full InChI is InChI=1S/C23H28N6O5/c1-14(30)15(2)33-17-9-16(22(31)28-20(24)5-6-25-3)10-18(11-17)34-21-13-26-19(12-27-21)23(32)29-7-4-8-29/h5-6,9-15,25,30H,4,7-8H2,1-3H3,(H2,24,28,31)/p+1/b6-5-/t14-,15-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 469.52 g/mol, XLogP of -0.12, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 163937289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).