formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one

C21H28N4O4 — CID 154921946

IUPACformic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCOc1ncccc1CN1CCCN(C(=O)CCc2ccncc2)CC1.O=CO
InChIInChI=1S/C20H26N4O2.CH2O2/c1-26-20-18(4-2-9-22-20)16-23-12-3-13-24(15-14-23)19(25)6-5-17-7-10-21-11-8-17;2-1-3/h2,4,7-11H,3,5-6,12-16H2,1H3;1H,(H,2,3)
InChIKeyTZHSOHPLLRCPLV-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.85
Rot. Bonds6

About formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one

formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 154921946) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Nameformic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID154921946
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nameformic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCOc1ncccc1CN1CCCN(C(=O)CCc2ccncc2)CC1.O=CO
InChIInChI=1S/C20H26N4O2.CH2O2/c1-26-20-18(4-2-9-22-20)16-23-12-3-13-24(15-14-23)19(25)6-5-17-7-10-21-11-8-17;2-1-3/h2,4,7-11H,3,5-6,12-16H2,1H3;1H,(H,2,3)
InChIKeyTZHSOHPLLRCPLV-UHFFFAOYSA-N
XLogP1.85
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
3-phenyl-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propan-1-one
CID 51336494
methyl 3-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]propanoate
CID 115537166
3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709163
1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane
CID 80667519
1-(azepan-1-yl)-2-[(2-methoxy-3-pyridinyl)methylamino]ethanone
CID 60859816
methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate
CID 110709153
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
1-[(2-methoxy-3-pyridinyl)methyl]piperazine
CID 22032016
1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
CID 22678407
3-(3,5-dimethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134033185

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one (CID 154921946) is formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one is COc1ncccc1CN1CCCN(C(=O)CCc2ccncc2)CC1.O=CO.
What is the InChIKey of formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is TZHSOHPLLRCPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.CH2O2/c1-26-20-18(4-2-9-22-20)16-23-12-3-13-24(15-14-23)19(25)6-5-17-7-10-21-11-8-17;2-1-3/h2,4,7-11H,3,5-6,12-16H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 400.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 154921946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).