formic acid;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

C19H27N3O8 — CID 171321876

IUPACformic acid;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
SMILESCOC(=O)c1c(O)cc(=O)n2c1CCN(C(=O)[C@@H]1CN(C)CC[C@@H]1O)CC2.O=CO
InChIInChI=1S/C18H25N3O6.CH2O2/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;2-1-3/h9,11,13,22-23H,3-8,10H2,1-2H3;1H,(H,2,3)/t11-,13+;/m1./s1
InChIKeyLVWHHGSOBDODKB-YLAFAASESA-N
MW425.44 g/mol
LogP-1.26
Rot. Bonds2

About formic acid;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

formic acid;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 171321876) has the molecular formula C19H27N3O8 and a molecular weight of 425.44 g/mol. Its IUPAC name is formic acid;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 Nameformic acid;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 CID171321876
Molecular FormulaC19H27N3O8
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Nameformic acid;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
SMILESCOC(=O)c1c(O)cc(=O)n2c1CCN(C(=O)[C@@H]1CN(C)CC[C@@H]1O)CC2.O=CO
InChIInChI=1S/C18H25N3O6.CH2O2/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;2-1-3/h9,11,13,22-23H,3-8,10H2,1-2H3;1H,(H,2,3)/t11-,13+;/m1./s1
InChIKeyLVWHHGSOBDODKB-YLAFAASESA-N
XLogP-1.26
TPSA149.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;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 formic acid;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 171321876) is formic acid;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 formic acid;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 formic acid;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.O=CO.
What is the InChIKey of formic acid;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 LVWHHGSOBDODKB-YLAFAASESA-N. The full InChI is InChI=1S/C18H25N3O6.CH2O2/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;2-1-3/h9,11,13,22-23H,3-8,10H2,1-2H3;1H,(H,2,3)/t11-,13+;/m1./s1.
What are the key properties of formic acid;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?
formic acid;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 425.44 g/mol, XLogP of -1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;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 171321876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).