(1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide

C21H29N5O2 — CID 169418953

IUPAC(1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESCCC(C)(C)NC(=O)[C@@H]1C[C@H]2CCN(C(=O)c3ccnc4c3ncn4C)C[C@H]21
InChIInChI=1S/C21H29N5O2/c1-5-21(2,3)24-19(27)15-10-13-7-9-26(11-16(13)15)20(28)14-6-8-22-18-17(14)23-12-25(18)4/h6,8,12-13,15-16H,5,7,9-11H2,1-4H3,(H,24,27)/t13-,15-,16-/m1/s1
InChIKeyJFISUGDZMCHQII-FVQBIDKESA-N
MW383.50 g/mol
LogP2.37
Rot. Bonds4

About (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide

(1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide (PubChem CID 169418953) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
PubChem CID169418953
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESCCC(C)(C)NC(=O)[C@@H]1C[C@H]2CCN(C(=O)c3ccnc4c3ncn4C)C[C@H]21
InChIInChI=1S/C21H29N5O2/c1-5-21(2,3)24-19(27)15-10-13-7-9-26(11-16(13)15)20(28)14-6-8-22-18-17(14)23-12-25(18)4/h6,8,12-13,15-16H,5,7,9-11H2,1-4H3,(H,24,27)/t13-,15-,16-/m1/s1
InChIKeyJFISUGDZMCHQII-FVQBIDKESA-N
XLogP2.37
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The IUPAC name of (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide (CID 169418953) is (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide.
What is the SMILES notation for (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The canonical SMILES for (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide is CCC(C)(C)NC(=O)[C@@H]1C[C@H]2CCN(C(=O)c3ccnc4c3ncn4C)C[C@H]21.
What is the InChIKey of (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The InChIKey is JFISUGDZMCHQII-FVQBIDKESA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-21(2,3)24-19(27)15-10-13-7-9-26(11-16(13)15)20(28)14-6-8-22-18-17(14)23-12-25(18)4/h6,8,12-13,15-16H,5,7,9-11H2,1-4H3,(H,24,27)/t13-,15-,16-/m1/s1.
What are the key properties of (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
(1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-N-(2-methylbutan-2-yl)-3-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide is sourced from PubChem (CID 169418953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).