5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile

C33H31N7O6 — CID 130303561

About 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile

5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 130303561) has the molecular formula C33H31N7O6 and a molecular weight of 621.65 g/mol. Its IUPAC name is 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 130303561
• Molecular Formula: C33H31N7O6
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.23
• IUPAC Name: 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C(=O)COc3ccc(N4C(=O)O[C@@H]5C[C@@H](NCCn6c(=O)ccc7ncc(C#N)cc76)CC[C@@H]54)nc32)cc1
• InChI: InChI=1S/C33H31N7O6/c1-44-23-5-2-20(3-6-23)18-39-31(42)19-45-27-9-10-29(37-32(27)39)40-25-8-4-22(15-28(25)46-33(40)43)35-12-13-38-26-14-21(16-34)17-36-24(26)7-11-30(38)41/h2-3,5-7,9-11,14,17,22,25,28,35H,4,8,12-13,15,18-19H2,1H3/t22-,25-,28+/m0/s1
• InChIKey: ZADNKWXEINSBAX-NAYZPBBASA-N
• XLogP: 3.13
• TPSA: 151.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile (CID 130303561) is 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile is COc1ccc(CN2C(=O)COc3ccc(N4C(=O)O[C@@H]5C[C@@H](NCCn6c(=O)ccc7ncc(C#N)cc76)CC[C@@H]54)nc32)cc1.

What is the InChIKey of 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is ZADNKWXEINSBAX-NAYZPBBASA-N. The full InChI is InChI=1S/C33H31N7O6/c1-44-23-5-2-20(3-6-23)18-39-31(42)19-45-27-9-10-29(37-32(27)39)40-25-8-4-22(15-28(25)46-33(40)43)35-12-13-38-26-14-21(16-34)17-36-24(26)7-11-30(38)41/h2-3,5-7,9-11,14,17,22,25,28,35H,4,8,12-13,15,18-19H2,1H3/t22-,25-,28+/m0/s1.

What are the key properties of 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile?

5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 621.65 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(3aS,6S,7aR)-3-[4-[(4-methoxyphenyl)methyl]-3-oxopyrido[3,2-b][1,4]oxazin-6-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]ethyl]-6-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 130303561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).