1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone

C15H28N4O — CID 79175503

IUPAC1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESCN1C2CCC1CN(CC(=O)N1CCCNCC1)CC2
InChIInChI=1S/C15H28N4O/c1-17-13-3-4-14(17)11-18(9-5-13)12-15(20)19-8-2-6-16-7-10-19/h13-14,16H,2-12H2,1H3
InChIKeyQDWQVJHDNXZEQO-UHFFFAOYSA-N
MW280.42 g/mol
LogP-0.02
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone

1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (PubChem CID 79175503) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
PubChem CID79175503
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESCN1C2CCC1CN(CC(=O)N1CCCNCC1)CC2
InChIInChI=1S/C15H28N4O/c1-17-13-3-4-14(17)11-18(9-5-13)12-15(20)19-8-2-6-16-7-10-19/h13-14,16H,2-12H2,1H3
InChIKeyQDWQVJHDNXZEQO-UHFFFAOYSA-N
XLogP-0.02
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone with MolForge

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Related Compounds

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CID 79937729
1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63611089
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 54981545
2-(3-methylpyrrolidin-1-yl)-1-piperazin-1-ylethanone
CID 61226175
2-(4-cyclopentylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 62370097
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-piperazin-1-ylethanone
CID 81199974
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-piperazin-1-ylethanone
CID 81491611
2-(1,4-diazepan-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 55123228
1-piperazin-1-yl-2-pyrrolidin-1-ylethanone
CID 13057079
2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63167161
1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63611091
1-(1,4-diazepan-1-yl)-2-(4,4-diethylpiperidin-1-yl)ethanone
CID 63160661

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (CID 79175503) is 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is CN1C2CCC1CN(CC(=O)N1CCCNCC1)CC2.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The InChIKey is QDWQVJHDNXZEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-17-13-3-4-14(17)11-18(9-5-13)12-15(20)19-8-2-6-16-7-10-19/h13-14,16H,2-12H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone has a molecular weight of 280.42 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is sourced from PubChem (CID 79175503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).