[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid

C17H28N4O6 — CID 154910507

IUPAC[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid
SMILESCNc1ncccc1C(=O)N1CCOCC(CN(C)C)C1.O=CO.O=CO
InChIInChI=1S/C15H24N4O2.2CH2O2/c1-16-14-13(5-4-6-17-14)15(20)19-7-8-21-11-12(10-19)9-18(2)3;2*2-1-3/h4-6,12H,7-11H2,1-3H3,(H,16,17);2*1H,(H,2,3)
InChIKeyOXAWUNFKTWERFF-UHFFFAOYSA-N
MW384.43 g/mol
LogP0.18
Rot. Bonds4

About [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid

[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid (PubChem CID 154910507) has the molecular formula C17H28N4O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid.

Molecular Properties

Compound Name[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid
PubChem CID154910507
Molecular FormulaC17H28N4O6
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Name[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid
SMILESCNc1ncccc1C(=O)N1CCOCC(CN(C)C)C1.O=CO.O=CO
InChIInChI=1S/C15H24N4O2.2CH2O2/c1-16-14-13(5-4-6-17-14)15(20)19-7-8-21-11-12(10-19)9-18(2)3;2*2-1-3/h4-6,12H,7-11H2,1-3H3,(H,16,17);2*1H,(H,2,3)
InChIKeyOXAWUNFKTWERFF-UHFFFAOYSA-N
XLogP0.18
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid with MolForge

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Related Compounds

(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid
CID 154907358
[4-(hydroxymethyl)piperidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 62185539
(2-ethylmorpholin-4-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 62170253
[2-(methylamino)-3-pyridinyl]-(3-methylmorpholin-4-yl)methanone
CID 62168003
[2-(methylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 62172050
6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide
CID 72913280
(4-benzylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 84575153
(3,5-dimethylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 62166241
N-methyl-2-(methylamino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
CID 63706966
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
CID 91794608
(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone
CID 124749226
2-(methylamino)-N-(oxolan-3-ylmethyl)pyridine-3-carboxamide
CID 62824934

Frequently Asked Questions

What is the IUPAC name of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid?
The IUPAC name of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid (CID 154910507) is [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid.
What is the SMILES notation for [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid?
The canonical SMILES for [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid is CNc1ncccc1C(=O)N1CCOCC(CN(C)C)C1.O=CO.O=CO.
What is the InChIKey of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid?
The InChIKey is OXAWUNFKTWERFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.2CH2O2/c1-16-14-13(5-4-6-17-14)15(20)19-7-8-21-11-12(10-19)9-18(2)3;2*2-1-3/h4-6,12H,7-11H2,1-3H3,(H,16,17);2*1H,(H,2,3).
What are the key properties of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid?
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid has a molecular weight of 384.43 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid is sourced from PubChem (CID 154910507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).