2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid

C23H30N4O5 — CID 154911934

IUPAC2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid
SMILESCc1cnccc1N1CCCN(C(=O)CN2Cc3ccccc3C2)CC1.O=CO.O=CO
InChIInChI=1S/C21H26N4O.2CH2O2/c1-17-13-22-8-7-20(17)24-9-4-10-25(12-11-24)21(26)16-23-14-18-5-2-3-6-19(18)15-23;2*2-1-3/h2-3,5-8,13H,4,9-12,14-16H2,1H3;2*1H,(H,2,3)
InChIKeyOABRWORMTJELQZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.85
Rot. Bonds3

About 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid

2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid (PubChem CID 154911934) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid
PubChem CID154911934
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid
SMILESCc1cnccc1N1CCCN(C(=O)CN2Cc3ccccc3C2)CC1.O=CO.O=CO
InChIInChI=1S/C21H26N4O.2CH2O2/c1-17-13-22-8-7-20(17)24-9-4-10-25(12-11-24)21(26)16-23-14-18-5-2-3-6-19(18)15-23;2*2-1-3/h2-3,5-8,13H,4,9-12,14-16H2,1H3;2*1H,(H,2,3)
InChIKeyOABRWORMTJELQZ-UHFFFAOYSA-N
XLogP1.85
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid with MolForge

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Launch Full Analysis

Related Compounds

[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 154915059
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
CID 72925608
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride
CID 154896567
2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 131934206
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119063057
2-(4-chlorophenyl)-1-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]ethanone
CID 91768908
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 50978554
2-[4-[3-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 136568130

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid (CID 154911934) is 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid is Cc1cnccc1N1CCCN(C(=O)CN2Cc3ccccc3C2)CC1.O=CO.O=CO.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid?
The InChIKey is OABRWORMTJELQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.2CH2O2/c1-17-13-22-8-7-20(17)24-9-4-10-25(12-11-24)21(26)16-23-14-18-5-2-3-6-19(18)15-23;2*2-1-3/h2-3,5-8,13H,4,9-12,14-16H2,1H3;2*1H,(H,2,3).
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid?
2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid has a molecular weight of 442.52 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid is sourced from PubChem (CID 154911934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).