4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid

C19H27N3O6 — CID 154913719

IUPAC4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)C3CCOC3)CC2)c(=O)[nH]1.O=CO
InChIInChI=1S/C18H25N3O4.CH2O2/c1-12-10-13(2)19-16(22)15(12)18(24)21-6-3-5-20(7-8-21)17(23)14-4-9-25-11-14;2-1-3/h10,14H,3-9,11H2,1-2H3,(H,19,22);1H,(H,2,3)
InChIKeyFZVOVZOCEAULNU-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.40
Rot. Bonds2

About 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid

4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid (PubChem CID 154913719) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid.

Molecular Properties

Compound Name4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid
PubChem CID154913719
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)C3CCOC3)CC2)c(=O)[nH]1.O=CO
InChIInChI=1S/C18H25N3O4.CH2O2/c1-12-10-13(2)19-16(22)15(12)18(24)21-6-3-5-20(7-8-21)17(23)14-4-9-25-11-14;2-1-3/h10,14H,3-9,11H2,1-2H3,(H,19,22);1H,(H,2,3)
InChIKeyFZVOVZOCEAULNU-UHFFFAOYSA-N
XLogP0.40
TPSA120.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid with MolForge

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Related Compounds

4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
CID 56705242
2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 120606347
(3aS,7aS)-2-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627267
[4-(5-methyl-1-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 137339717
[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 137338460
formic acid;2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 154919221
4,5,6-trimethyl-3-[4-(oxolane-2-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 134699227
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 122341099
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 96500717
1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741965
3-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 163306352
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 55204831

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid?
The IUPAC name of 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid (CID 154913719) is 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid.
What is the SMILES notation for 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid?
The canonical SMILES for 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid is Cc1cc(C)c(C(=O)N2CCCN(C(=O)C3CCOC3)CC2)c(=O)[nH]1.O=CO.
What is the InChIKey of 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid?
The InChIKey is FZVOVZOCEAULNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4.CH2O2/c1-12-10-13(2)19-16(22)15(12)18(24)21-6-3-5-20(7-8-21)17(23)14-4-9-25-11-14;2-1-3/h10,14H,3-9,11H2,1-2H3,(H,19,22);1H,(H,2,3).
What are the key properties of 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid?
4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid has a molecular weight of 393.44 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[4-(oxolane-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one;formic acid is sourced from PubChem (CID 154913719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).