butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione

C55H62N12O11 — CID 158089726

About butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione

butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione (PubChem CID 158089726) has the molecular formula C55H62N12O11 and a molecular weight of 1067.17 g/mol. Its IUPAC name is butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione.

Molecular Properties

• Compound Name: butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione
• PubChem CID: 158089726
• Molecular Formula: C55H62N12O11
• Molecular Weight: 1067.17 g/mol
• Exact Mass: 1066.47
• IUPAC Name: butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione
• SMILES: CC(N)C(C)N.CC1NC(=O)c2c(c3cccnc3n(O)c2=O)NC1C.CC1NC(=O)c2c(c3cccnc3n(OCc3ccccc3)c2=O)NC1C.CCOC(=O)c1c(O)c2cccnc2n(OCc2ccccc2)c1=O
• InChI: InChI=1S/C20H20N4O3.C18H16N2O5.C13H14N4O3.C4H12N2/c1-12-13(2)23-19(25)16-17(22-12)15-9-6-10-21-18(15)24(20(16)26)27-11-14-7-4-3-5-8-14;1-2-24-18(23)14-15(21)13-9-6-10-19-16(13)20(17(14)22)25-11-12-7-4-3-5-8-12;1-6-7(2)16-12(18)9-10(15-6)8-4-3-5-14-11(8)17(20)13(9)19;1-3(5)4(2)6/h3-10,12-13,22H,11H2,1-2H3,(H,23,25);3-10,21H,2,11H2,1H3;3-7,15,20H,1-2H3,(H,16,18);3-4H,5-6H2,1-2H3
• InChIKey: FNYJZOXGLRXNBG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 324.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.17
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione?

The IUPAC name of butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione (CID 158089726) is butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione.

What is the SMILES notation for butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione?

The canonical SMILES for butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione is CC(N)C(C)N.CC1NC(=O)c2c(c3cccnc3n(O)c2=O)NC1C.CC1NC(=O)c2c(c3cccnc3n(OCc3ccccc3)c2=O)NC1C.CCOC(=O)c1c(O)c2cccnc2n(OCc2ccccc2)c1=O.

What is the InChIKey of butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione?

The InChIKey is FNYJZOXGLRXNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3.C18H16N2O5.C13H14N4O3.C4H12N2/c1-12-13(2)23-19(25)16-17(22-12)15-9-6-10-21-18(15)24(20(16)26)27-11-14-7-4-3-5-8-14;1-2-24-18(23)14-15(21)13-9-6-10-19-16(13)20(17(14)22)25-11-12-7-4-3-5-8-12;1-6-7(2)16-12(18)9-10(15-6)8-4-3-5-14-11(8)17(20)13(9)19;1-3(5)4(2)6/h3-10,12-13,22H,11H2,1-2H3,(H,23,25);3-10,21H,2,11H2,1H3;3-7,15,20H,1-2H3,(H,16,18);3-4H,5-6H2,1-2H3.

What are the key properties of butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione?

butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione has a molecular weight of 1067.17 g/mol, XLogP of 4.11, 9 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione is sourced from PubChem (CID 158089726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).