methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C18H25N3O6 — CID 166614796

IUPACmethyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(O)cc(=O)n2c1CCN(C(=O)[C@@H]1CN(C)CC[C@@H]1O)CC2
InChIInChI=1S/C18H25N3O6/c1-19-5-4-13(22)11(10-19)17(25)20-6-3-12-16(18(26)27-2)14(23)9-15(24)21(12)8-7-20/h9,11,13,22-23H,3-8,10H2,1-2H3/t11-,13+/m1/s1
InChIKeyKOKVIEIGFPKCEK-YPMHNXCESA-N
MW379.41 g/mol
LogP-0.96
Rot. Bonds2

About methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 166614796) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID166614796
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Namemethyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(O)cc(=O)n2c1CCN(C(=O)[C@@H]1CN(C)CC[C@@H]1O)CC2
InChIInChI=1S/C18H25N3O6/c1-19-5-4-13(22)11(10-19)17(25)20-6-3-12-16(18(26)27-2)14(23)9-15(24)21(12)8-7-20/h9,11,13,22-23H,3-8,10H2,1-2H3/t11-,13+/m1/s1
InChIKeyKOKVIEIGFPKCEK-YPMHNXCESA-N
XLogP-0.96
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 166614796) is methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(O)cc(=O)n2c1CCN(C(=O)[C@@H]1CN(C)CC[C@@H]1O)CC2.
What is the InChIKey of methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is KOKVIEIGFPKCEK-YPMHNXCESA-N. The full InChI is InChI=1S/C18H25N3O6/c1-19-5-4-13(22)11(10-19)17(25)20-6-3-12-16(18(26)27-2)14(23)9-15(24)21(12)8-7-20/h9,11,13,22-23H,3-8,10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 379.41 g/mol, XLogP of -0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 166614796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).