(1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide

C18H22ClN7O — CID 170624997

IUPAC(1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide
SMILESC/N=C(\N)N1[C@@H]2CC[C@H]1CN(c1cc(-c3cccc(Cl)c3O)nnc1N)C2
InChIInChI=1S/C18H22ClN7O/c1-22-18(21)26-10-5-6-11(26)9-25(8-10)15-7-14(23-24-17(15)20)12-3-2-4-13(19)16(12)27/h2-4,7,10-11,27H,5-6,8-9H2,1H3,(H2,20,24)(H2,21,22)/t10-,11+
InChIKeyBDEONNSXPHYZCL-PHIMTYICSA-N
MW387.88 g/mol
LogP1.68
Rot. Bonds2

About (1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide

(1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide (PubChem CID 170624997) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is (1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide.

Molecular Properties

Compound Name(1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide
PubChem CID170624997
Molecular FormulaC18H22ClN7O
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC Name(1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide
SMILESC/N=C(\N)N1[C@@H]2CC[C@H]1CN(c1cc(-c3cccc(Cl)c3O)nnc1N)C2
InChIInChI=1S/C18H22ClN7O/c1-22-18(21)26-10-5-6-11(26)9-25(8-10)15-7-14(23-24-17(15)20)12-3-2-4-13(19)16(12)27/h2-4,7,10-11,27H,5-6,8-9H2,1H3,(H2,20,24)(H2,21,22)/t10-,11+
InChIKeyBDEONNSXPHYZCL-PHIMTYICSA-N
XLogP1.68
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide?
The IUPAC name of (1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide (CID 170624997) is (1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide.
What is the SMILES notation for (1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide?
The canonical SMILES for (1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide is C/N=C(\N)N1[C@@H]2CC[C@H]1CN(c1cc(-c3cccc(Cl)c3O)nnc1N)C2.
What is the InChIKey of (1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide?
The InChIKey is BDEONNSXPHYZCL-PHIMTYICSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-22-18(21)26-10-5-6-11(26)9-25(8-10)15-7-14(23-24-17(15)20)12-3-2-4-13(19)16(12)27/h2-4,7,10-11,27H,5-6,8-9H2,1H3,(H2,20,24)(H2,21,22)/t10-,11+.
What are the key properties of (1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide?
(1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide has a molecular weight of 387.88 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide is sourced from PubChem (CID 170624997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).