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

C23H35ClN4O2 — CID 24747738

IUPAC(1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride
SMILESCC1(C)C2CC[C@]1(C)C(=O)N(CCCCN1CCN(c3ccccn3)CC1)C2=O.Cl
InChIInChI=1S/C23H34N4O2.ClH/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;1H/t18?,23-;/m1./s1
InChIKeyIMLMWEKIVSVLTF-VXAKPTOVSA-N
MW435.01 g/mol
LogP3.22
Rot. Bonds6

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

(1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride (PubChem CID 24747738) has the molecular formula C23H35ClN4O2 and a molecular weight of 435.01 g/mol. Its IUPAC name is (1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name(1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride
PubChem CID24747738
Molecular FormulaC23H35ClN4O2
Molecular Weight435.01 g/mol
Exact Mass434.24
IUPAC Name(1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride
SMILESCC1(C)C2CC[C@]1(C)C(=O)N(CCCCN1CCN(c3ccccn3)CC1)C2=O.Cl
InChIInChI=1S/C23H34N4O2.ClH/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;1H/t18?,23-;/m1./s1
InChIKeyIMLMWEKIVSVLTF-VXAKPTOVSA-N
XLogP3.22
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.01
LogP ≤ 53.22
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

1,8,8-Trimethyl-3-{4-[4-(pyridin-2-yl)piperazin-1-yl]butyl}-3-azabicyclo[3.2.1]octane-2,4-dione
CID 2772320
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
1-{4-[4-(3-Chloro-pyridin-2-yl)-piperazin-1-yl]-butyl}-4,4-dimethyl-piperidine-2,6-dione
CID 13771024
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
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
1-{3-[1-(3-Methylbenzoyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine
CID 24794204
4,4-Dimethyl-1-{4-[4-(3-methyl-pyridin-2-yl)-piperazin-1-yl]-butyl}-piperidine-2,6-dione
CID 13771022
Cyclohexyl(4-(pyridin-2-yl)piperazin-1-yl)methanone
CID 759041

Frequently Asked Questions

What is the IUPAC name of (1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride?
The IUPAC name of (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) is (1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride.
What is the SMILES notation for (1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride?
The canonical SMILES for (1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride is CC1(C)C2CC[C@]1(C)C(=O)N(CCCCN1CCN(c3ccccn3)CC1)C2=O.Cl.
What is the InChIKey of (1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride?
The InChIKey is IMLMWEKIVSVLTF-VXAKPTOVSA-N. The full InChI is InChI=1S/C23H34N4O2.ClH/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;1H/t18?,23-;/m1./s1.
What are the key properties of (1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride?
(1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride has a molecular weight of 435.01 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride is sourced from PubChem (CID 24747738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).