2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol

C22H25N5O7 — CID 145436303

IUPAC2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OC(O)(O)C(O)(O)O)cc(NCc2cccnc2OC)c1C
InChIInChI=1S/C22H25N5O7/c1-12-16(26-11-14-6-4-8-24-19(14)33-3)10-17(27-18(12)13(2)23)15-7-5-9-25-20(15)34-22(31,32)21(28,29)30/h4-10,23,28-32H,11H2,1-3H3,(H,26,27)/b23-13+
InChIKeyPXTAQHNKJLWIPQ-YDZHTSKRSA-N
MW471.47 g/mol
LogP0.50
Rot. Bonds9

About 2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol

2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol (PubChem CID 145436303) has the molecular formula C22H25N5O7 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol.

Molecular Properties

Compound Name2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol
PubChem CID145436303
Molecular FormulaC22H25N5O7
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Name2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OC(O)(O)C(O)(O)O)cc(NCc2cccnc2OC)c1C
InChIInChI=1S/C22H25N5O7/c1-12-16(26-11-14-6-4-8-24-19(14)33-3)10-17(27-18(12)13(2)23)15-7-5-9-25-20(15)34-22(31,32)21(28,29)30/h4-10,23,28-32H,11H2,1-3H3,(H,26,27)/b23-13+
InChIKeyPXTAQHNKJLWIPQ-YDZHTSKRSA-N
XLogP0.50
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500471.47
LogP ≤ 50.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol?
The IUPAC name of 2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol (CID 145436303) is 2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol.
What is the SMILES notation for 2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol?
The canonical SMILES for 2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol is [H]/N=C(\C)c1nc(-c2cccnc2OC(O)(O)C(O)(O)O)cc(NCc2cccnc2OC)c1C.
What is the InChIKey of 2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol?
The InChIKey is PXTAQHNKJLWIPQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H25N5O7/c1-12-16(26-11-14-6-4-8-24-19(14)33-3)10-17(27-18(12)13(2)23)15-7-5-9-25-20(15)34-22(31,32)21(28,29)30/h4-10,23,28-32H,11H2,1-3H3,(H,26,27)/b23-13+.
What are the key properties of 2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol?
2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol has a molecular weight of 471.47 g/mol, XLogP of 0.50, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol is sourced from PubChem (CID 145436303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).