5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide

C20H24BrClN6O3 — CID 174020460

About 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide

5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide (PubChem CID 174020460) has the molecular formula C20H24BrClN6O3 and a molecular weight of 511.81 g/mol. Its IUPAC name is 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide.

Molecular Properties

• Compound Name: 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide
• PubChem CID: 174020460
• Molecular Formula: C20H24BrClN6O3
• Molecular Weight: 511.81 g/mol
• Exact Mass: 510.08
• IUPAC Name: 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide
• SMILES: C/C(N)=N\C(=N\c1cc(Cl)cnc1C1CC1)C1OC2COC2C(/N=C/C(Br)=CN)C1O
• InChI: InChI=1S/C20H24BrClN6O3/c1-9(24)27-20(28-13-4-12(22)7-26-15(13)10-2-3-10)19-17(29)16(25-6-11(21)5-23)18-14(31-19)8-30-18/h4-7,10,14,16-19,29H,2-3,8,23H2,1H3,(H2,24,27,28)/b11-5?,25-6+
• InChIKey: WBYSYHNABIGWRC-ZRWCVKBDSA-N
• XLogP: 2.18
• TPSA: 140.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.81
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide?

The IUPAC name of 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide (CID 174020460) is 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide.

What is the SMILES notation for 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide?

The canonical SMILES for 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide is C/C(N)=N\C(=N\c1cc(Cl)cnc1C1CC1)C1OC2COC2C(/N=C/C(Br)=CN)C1O.

What is the InChIKey of 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide?

The InChIKey is WBYSYHNABIGWRC-ZRWCVKBDSA-N. The full InChI is InChI=1S/C20H24BrClN6O3/c1-9(24)27-20(28-13-4-12(22)7-26-15(13)10-2-3-10)19-17(29)16(25-6-11(21)5-23)18-14(31-19)8-30-18/h4-7,10,14,16-19,29H,2-3,8,23H2,1H3,(H2,24,27,28)/b11-5?,25-6+.

What are the key properties of 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide?

5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide has a molecular weight of 511.81 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-amino-2-bromoprop-2-enylidene)amino]-N-(1-aminoethylidene)-N'-(5-chloro-2-cyclopropyl-3-pyridinyl)-4-hydroxy-2,7-dioxabicyclo[4.2.0]octane-3-carboximidamide is sourced from PubChem (CID 174020460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).