1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone

C22H28N4O2 — CID 60602385

IUPAC1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2nccc3ccccc23)CC1)N1CCCCCC1
InChIInChI=1S/C22H28N4O2/c27-20(25-11-5-1-2-6-12-25)17-24-13-15-26(16-14-24)22(28)21-19-8-4-3-7-18(19)9-10-23-21/h3-4,7-10H,1-2,5-6,11-17H2
InChIKeyBCPMCOUXGUBOHK-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.40
Rot. Bonds3

About 1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone (PubChem CID 60602385) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
PubChem CID60602385
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2nccc3ccccc23)CC1)N1CCCCCC1
InChIInChI=1S/C22H28N4O2/c27-20(25-11-5-1-2-6-12-25)17-24-13-15-26(16-14-24)22(28)21-19-8-4-3-7-18(19)9-10-23-21/h3-4,7-10H,1-2,5-6,11-17H2
InChIKeyBCPMCOUXGUBOHK-UHFFFAOYSA-N
XLogP2.40
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]ethanone
CID 17407477
2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
CID 63336720
N-naphthalen-1-yl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide
CID 17465723
[4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 154891501
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122336718
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone (CID 60602385) is 1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)c2nccc3ccccc23)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is BCPMCOUXGUBOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-20(25-11-5-1-2-6-12-25)17-24-13-15-26(16-14-24)22(28)21-19-8-4-3-7-18(19)9-10-23-21/h3-4,7-10H,1-2,5-6,11-17H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 60602385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).