8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate

C51H60N8O8 — CID 158465114

About 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate

8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate (PubChem CID 158465114) has the molecular formula C51H60N8O8 and a molecular weight of 913.09 g/mol. Its IUPAC name is 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
• PubChem CID: 158465114
• Molecular Formula: C51H60N8O8
• Molecular Weight: 913.09 g/mol
• Exact Mass: 912.45
• IUPAC Name: 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
• SMILES: Cc1nccc2c1c(=O)n(C)c1cc(OC[C@@H](N)CC(C)C)c(-c3cnco3)cc21.Cc1nccc2c1c(=O)n(C)c1cc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(-c3cnco3)cc21
• InChI: InChI=1S/C28H34N4O5.C23H26N4O3/c1-16(2)10-18(31-27(34)37-28(4,5)6)14-35-23-12-22-20(11-21(23)24-13-29-15-36-24)19-8-9-30-17(3)25(19)26(33)32(22)7;1-13(2)7-15(24)11-29-20-9-19-17(8-18(20)21-10-25-12-30-21)16-5-6-26-14(3)22(16)23(28)27(19)4/h8-9,11-13,15-16,18H,10,14H2,1-7H3,(H,31,34);5-6,8-10,12-13,15H,7,11,24H2,1-4H3/t18-;15-/m00/s1
• InChIKey: HFQSXDDBJBXAJV-OSTUKCPISA-N
• XLogP: 9.17
• TPSA: 204.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.09
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

The IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate (CID 158465114) is 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate.

What is the SMILES notation for 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

The canonical SMILES for 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate is Cc1nccc2c1c(=O)n(C)c1cc(OC[C@@H](N)CC(C)C)c(-c3cnco3)cc21.Cc1nccc2c1c(=O)n(C)c1cc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(-c3cnco3)cc21.

What is the InChIKey of 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

The InChIKey is HFQSXDDBJBXAJV-OSTUKCPISA-N. The full InChI is InChI=1S/C28H34N4O5.C23H26N4O3/c1-16(2)10-18(31-27(34)37-28(4,5)6)14-35-23-12-22-20(11-21(23)24-13-29-15-36-24)19-8-9-30-17(3)25(19)26(33)32(22)7;1-13(2)7-15(24)11-29-20-9-19-17(8-18(20)21-10-25-12-30-21)16-5-6-26-14(3)22(16)23(28)27(19)4/h8-9,11-13,15-16,18H,10,14H2,1-7H3,(H,31,34);5-6,8-10,12-13,15H,7,11,24H2,1-4H3/t18-;15-/m00/s1.

What are the key properties of 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate has a molecular weight of 913.09 g/mol, XLogP of 9.17, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 158465114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).