(1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

C29H30N6O — CID 98141713

IUPAC(1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)C1
InChIInChI=1S/C29H30N6O/c1-28(2)15-20-16-29(3,17-28)18-35(20)27(36)32-19-10-11-21-24(14-19)34-26(23-9-5-7-13-31-23)25(33-21)22-8-4-6-12-30-22/h4-14,20H,15-18H2,1-3H3,(H,32,36)/t20-,29+/m1/s1
InChIKeyGDUMOQPZBFRIEA-OLILMLBXSA-N
MW478.60 g/mol
LogP6.19
Rot. Bonds3

About (1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

(1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98141713) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is (1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98141713
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name(1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)C1
InChIInChI=1S/C29H30N6O/c1-28(2)15-20-16-29(3,17-28)18-35(20)27(36)32-19-10-11-21-24(14-19)34-26(23-9-5-7-13-31-23)25(33-21)22-8-4-6-12-30-22/h4-14,20H,15-18H2,1-3H3,(H,32,36)/t20-,29+/m1/s1
InChIKeyGDUMOQPZBFRIEA-OLILMLBXSA-N
XLogP6.19
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 98141713) is (1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)C1.
What is the InChIKey of (1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is GDUMOQPZBFRIEA-OLILMLBXSA-N. The full InChI is InChI=1S/C29H30N6O/c1-28(2)15-20-16-29(3,17-28)18-35(20)27(36)32-19-10-11-21-24(14-19)34-26(23-9-5-7-13-31-23)25(33-21)22-8-4-6-12-30-22/h4-14,20H,15-18H2,1-3H3,(H,32,36)/t20-,29+/m1/s1.
What are the key properties of (1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98141713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).