N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid

C20H28N5O7P — CID 126600684

IUPACN-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid
SMILESCOc1ccc(NC(=O)c2cc(N3CCC[C@H]3C)nc3c2CCOCC3)nn1.O=P(O)(O)O
InChIInChI=1S/C20H25N5O3.H3O4P/c1-13-4-3-9-25(13)18-12-15(14-7-10-28-11-8-16(14)21-18)20(26)22-17-5-6-19(27-2)24-23-17;1-5(2,3)4/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,22,23,26);(H3,1,2,3,4)/t13-;/m1./s1
InChIKeyGGLWPRXACZTCEF-BTQNPOSSSA-N
MW481.45 g/mol
LogP1.31
Rot. Bonds4

About N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid

N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid (PubChem CID 126600684) has the molecular formula C20H28N5O7P and a molecular weight of 481.45 g/mol. Its IUPAC name is N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid.

Molecular Properties

Compound NameN-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid
PubChem CID126600684
Molecular FormulaC20H28N5O7P
Molecular Weight481.45 g/mol
Exact Mass481.17
IUPAC NameN-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid
SMILESCOc1ccc(NC(=O)c2cc(N3CCC[C@H]3C)nc3c2CCOCC3)nn1.O=P(O)(O)O
InChIInChI=1S/C20H25N5O3.H3O4P/c1-13-4-3-9-25(13)18-12-15(14-7-10-28-11-8-16(14)21-18)20(26)22-17-5-6-19(27-2)24-23-17;1-5(2,3)4/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,22,23,26);(H3,1,2,3,4)/t13-;/m1./s1
InChIKeyGGLWPRXACZTCEF-BTQNPOSSSA-N
XLogP1.31
TPSA167.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid?
The IUPAC name of N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid (CID 126600684) is N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid.
What is the SMILES notation for N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid?
The canonical SMILES for N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid is COc1ccc(NC(=O)c2cc(N3CCC[C@H]3C)nc3c2CCOCC3)nn1.O=P(O)(O)O.
What is the InChIKey of N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid?
The InChIKey is GGLWPRXACZTCEF-BTQNPOSSSA-N. The full InChI is InChI=1S/C20H25N5O3.H3O4P/c1-13-4-3-9-25(13)18-12-15(14-7-10-28-11-8-16(14)21-18)20(26)22-17-5-6-19(27-2)24-23-17;1-5(2,3)4/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,22,23,26);(H3,1,2,3,4)/t13-;/m1./s1.
What are the key properties of N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid?
N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid has a molecular weight of 481.45 g/mol, XLogP of 1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid is sourced from PubChem (CID 126600684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).