methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate

C12H18N4O5 — CID 59947238

IUPACmethyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate
SMILESCOC(=O)[C@@H]1CCCN2C(=O)CCN(NC(C)=O)C(=O)N12
InChIInChI=1S/C12H18N4O5/c1-8(17)13-14-7-5-10(18)15-6-3-4-9(11(19)21-2)16(15)12(14)20/h9H,3-7H2,1-2H3,(H,13,17)/t9-/m0/s1
InChIKeyMJQMOWMHWORVFZ-VIFPVBQESA-N
MW298.30 g/mol
LogP-0.76
Rot. Bonds2

About methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate

methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate (PubChem CID 59947238) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate
PubChem CID59947238
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Namemethyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate
SMILESCOC(=O)[C@@H]1CCCN2C(=O)CCN(NC(C)=O)C(=O)N12
InChIInChI=1S/C12H18N4O5/c1-8(17)13-14-7-5-10(18)15-6-3-4-9(11(19)21-2)16(15)12(14)20/h9H,3-7H2,1-2H3,(H,13,17)/t9-/m0/s1
InChIKeyMJQMOWMHWORVFZ-VIFPVBQESA-N
XLogP-0.76
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate?
The IUPAC name of methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate (CID 59947238) is methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate.
What is the SMILES notation for methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate?
The canonical SMILES for methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate is COC(=O)[C@@H]1CCCN2C(=O)CCN(NC(C)=O)C(=O)N12.
What is the InChIKey of methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate?
The InChIKey is MJQMOWMHWORVFZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O5/c1-8(17)13-14-7-5-10(18)15-6-3-4-9(11(19)21-2)16(15)12(14)20/h9H,3-7H2,1-2H3,(H,13,17)/t9-/m0/s1.
What are the key properties of methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate?
methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate has a molecular weight of 298.30 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate is sourced from PubChem (CID 59947238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).