1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C23H34N4O2 — CID 2772320

IUPAC1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C
InChIInChI=1S/C23H34N4O2/c1-22(2)18-9-10-23(22,3)21(29)27(20(18)28)13-7-6-12-25-14-16-26(17-15-25)19-8-4-5-11-24-19/h4-5,8,11,18H,6-7,9-10,12-17H2,1-3H3
InChIKeyNCMIPRCQUMYAEC-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.80
Rot. Bonds6

About 1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione

1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 2772320) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID2772320
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C
InChIInChI=1S/C23H34N4O2/c1-22(2)18-9-10-23(22,3)21(29)27(20(18)28)13-7-6-12-25-14-16-26(17-15-25)19-8-4-5-11-24-19/h4-5,8,11,18H,6-7,9-10,12-17H2,1-3H3
InChIKeyNCMIPRCQUMYAEC-UHFFFAOYSA-N
XLogP2.80
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Adamantanyl 4-(2-pyridyl)piperazinyl ketone
CID 2861965
2-[4-[4-(7,9-Dioxo-8-azaspiro[4.5]decan-8-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 12790503
8-[4-(4-Pyridin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 12840733
8-{4-[4-(3-Methyl-pyridin-2-yl)-piperazin-1-yl]-butyl}-8-aza-spiro[4.5]decane-7,9-dione
CID 13771030
4,4-Dimethyl-1-{4-[4-(3-phenyl-pyridin-2-yl)-piperazin-1-yl]-butyl}-piperidine-2,6-dione
CID 14183683
4,4-Dimethyl-1-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 44276260
1-(2-Pyridin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 3233847
2-[4-[3-(7,9-Dioxo-8-azaspiro[4.5]decan-8-yl)propyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 12840706
2-[4-[2-(7,9-Dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 12840708
(1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride
CID 24747738
1-{3-[1-(2-Methylbenzoyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine
CID 24791624
1-{3-[1-(3-Methylbenzoyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine
CID 24794204

Frequently Asked Questions

What is the IUPAC name of 1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 2772320) is 1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione is CC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C.
What is the InChIKey of 1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is NCMIPRCQUMYAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-22(2)18-9-10-23(22,3)21(29)27(20(18)28)13-7-6-12-25-14-16-26(17-15-25)19-8-4-5-11-24-19/h4-5,8,11,18H,6-7,9-10,12-17H2,1-3H3.
What are the key properties of 1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 398.55 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 2772320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).