(1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C25H34N4O4 — CID 101143897

IUPAC(1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCCO[C@]12CC[C@H](C(=O)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)[C@H]12
InChIInChI=1S/C25H34N4O4/c1-2-33-25-9-8-18(19(30)17-25)21-22(25)24(32)29(23(21)31)12-6-5-11-27-13-15-28(16-14-27)20-7-3-4-10-26-20/h3-4,7,10,18,21-22H,2,5-6,8-9,11-17H2,1H3/t18-,21-,22+,25-/m1/s1
InChIKeyDFUVLNIPGCUQSB-LLHPUKMZSA-N
MW454.57 g/mol
LogP1.74
Rot. Bonds8

About (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

(1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 101143897) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID101143897
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCCO[C@]12CC[C@H](C(=O)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)[C@H]12
InChIInChI=1S/C25H34N4O4/c1-2-33-25-9-8-18(19(30)17-25)21-22(25)24(32)29(23(21)31)12-6-5-11-27-13-15-28(16-14-27)20-7-3-4-10-26-20/h3-4,7,10,18,21-22H,2,5-6,8-9,11-17H2,1H3/t18-,21-,22+,25-/m1/s1
InChIKeyDFUVLNIPGCUQSB-LLHPUKMZSA-N
XLogP1.74
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione with MolForge

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Related Compounds

(1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 11123714
4,10-bis[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 10652152
(10S)-10-hydroxy-8-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 10135635
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
5,5-dimethyl-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidine-2,4-dione
CID 86293219
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
(1S,2S,6R,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochloride
CID 13422622
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane
CID 75506679
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
N-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-amine
CID 62569653
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 101143897) is (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CCO[C@]12CC[C@H](C(=O)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)[C@H]12.
What is the InChIKey of (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is DFUVLNIPGCUQSB-LLHPUKMZSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-2-33-25-9-8-18(19(30)17-25)21-22(25)24(32)29(23(21)31)12-6-5-11-27-13-15-28(16-14-27)20-7-3-4-10-26-20/h3-4,7,10,18,21-22H,2,5-6,8-9,11-17H2,1H3/t18-,21-,22+,25-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
(1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 454.57 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 101143897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).