(2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide

C29H24N6O4 — CID 140921108

About (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide

(2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921108) has the molecular formula C29H24N6O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 140921108
• Molecular Formula: C29H24N6O4
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.19
• IUPAC Name: (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: COc1ccc(Cn2c(=O)oc3cc(-c4cc5cc(NC(=O)C6C[C@H]6C#N)ncc5c(N)n4)c(C)cc32)cc1
• InChI: InChI=1S/C29H24N6O4/c1-15-7-24-25(39-29(37)35(24)14-16-3-5-19(38-2)6-4-16)11-20(15)23-9-17-10-26(32-13-22(17)27(31)33-23)34-28(36)21-8-18(21)12-30/h3-7,9-11,13,18,21H,8,14H2,1-2H3,(H2,31,33)(H,32,34,36)/t18-,21?/m0/s1
• InChIKey: FIBDOMNZBIBKNU-YMXDCFFPSA-N
• XLogP: 4.25
• TPSA: 149.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921108) is (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-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-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is COc1ccc(Cn2c(=O)oc3cc(-c4cc5cc(NC(=O)C6C[C@H]6C#N)ncc5c(N)n4)c(C)cc32)cc1.

What is the InChIKey of (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is FIBDOMNZBIBKNU-YMXDCFFPSA-N. The full InChI is InChI=1S/C29H24N6O4/c1-15-7-24-25(39-29(37)35(24)14-16-3-5-19(38-2)6-4-16)11-20(15)23-9-17-10-26(32-13-22(17)27(31)33-23)34-28(36)21-8-18(21)12-30/h3-7,9-11,13,18,21H,8,14H2,1-2H3,(H2,31,33)(H,32,34,36)/t18-,21?/m0/s1.

What are the key properties of (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?

(2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 520.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).