(2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide

C42H32N12O6 — CID 161221518

About (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide

(2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 161221518) has the molecular formula C42H32N12O6 and a molecular weight of 800.80 g/mol. Its IUPAC name is (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 161221518
• Molecular Formula: C42H32N12O6
• Molecular Weight: 800.80 g/mol
• Exact Mass: 800.26
• IUPAC Name: (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: Cc1cc2[nH]c(=O)oc2cc1-c1cc2cc(NC(=O)C3C[C@@H]3C#N)ncc2c(N)n1.Cc1cc2[nH]c(=O)oc2cc1-c1cc2cc(NC(=O)C3C[C@H]3C#N)ncc2c(N)n1
• InChI: InChI=1S/2C21H16N6O3/c2*1-9-2-16-17(30-21(29)26-16)6-12(9)15-4-10-5-18(24-8-14(10)19(23)25-15)27-20(28)13-3-11(13)7-22/h2*2,4-6,8,11,13H,3H2,1H3,(H2,23,25)(H,26,29)(H,24,27,28)/t2*11-,13?/m10/s1
• InChIKey: UXOODHIXMPOLSV-AFPYZOFJSA-N
• XLogP: 5.44
• TPSA: 301.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	800.80
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 161221518) is (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1cc2[nH]c(=O)oc2cc1-c1cc2cc(NC(=O)C3C[C@@H]3C#N)ncc2c(N)n1.Cc1cc2[nH]c(=O)oc2cc1-c1cc2cc(NC(=O)C3C[C@H]3C#N)ncc2c(N)n1.

What is the InChIKey of (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is UXOODHIXMPOLSV-AFPYZOFJSA-N. The full InChI is InChI=1S/2C21H16N6O3/c2*1-9-2-16-17(30-21(29)26-16)6-12(9)15-4-10-5-18(24-8-14(10)19(23)25-15)27-20(28)13-3-11(13)7-22/h2*2,4-6,8,11,13H,3H2,1H3,(H2,23,25)(H,26,29)(H,24,27,28)/t2*11-,13?/m10/s1.

What are the key properties of (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?

(2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 800.80 g/mol, XLogP of 5.44, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide;(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 161221518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).