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

C38H48N8O4 — CID 10652152

IUPAC4,10-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
SMILESO=C1C2C3C=CC(C2C(=O)N1CCCCN1CCN(c2ccccn2)CC1)C1C(=O)N(CCCCN2CCN(c4ccccn4)CC2)C(=O)C31
InChIInChI=1S/C38H48N8O4/c47-35-31-27-11-12-28(32(31)36(48)45(35)17-7-5-15-41-19-23-43(24-20-41)29-9-1-3-13-39-29)34-33(27)37(49)46(38(34)50)18-8-6-16-42-21-25-44(26-22-42)30-10-2-4-14-40-30/h1-4,9-14,27-28,31-34H,5-8,15-26H2
InChIKeyURPVRRCGZUHGDM-UHFFFAOYSA-N
MW680.85 g/mol
LogP2.00
Rot. Bonds12

About 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

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 (PubChem CID 10652152) has the molecular formula C38H48N8O4 and a molecular weight of 680.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,10-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
PubChem CID10652152
Molecular FormulaC38H48N8O4
Molecular Weight680.85 g/mol
Exact Mass680.38
IUPAC Name4,10-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
SMILESO=C1C2C3C=CC(C2C(=O)N1CCCCN1CCN(c2ccccn2)CC1)C1C(=O)N(CCCCN2CCN(c4ccccn4)CC2)C(=O)C31
InChIInChI=1S/C38H48N8O4/c47-35-31-27-11-12-28(32(31)36(48)45(35)17-7-5-15-41-19-23-43(24-20-41)29-9-1-3-13-39-29)34-33(27)37(49)46(38(34)50)18-8-6-16-42-21-25-44(26-22-42)30-10-2-4-14-40-30/h1-4,9-14,27-28,31-34H,5-8,15-26H2
InChIKeyURPVRRCGZUHGDM-UHFFFAOYSA-N
XLogP2.00
TPSA113.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.85
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
(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
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
(10S)-10-hydroxy-8-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 10135635
(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-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride
CID 14086455
5,5-dimethyl-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidine-2,4-dione
CID 86293219
3-phenyl-5-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one
CID 19811488
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2C3C=CC(C2C(=O)N1CCCCN1CCN(c2ccccn2)CC1)C1C(=O)N(CCCCN2CCN(c4ccccn4)CC2)C(=O)C31.
What is the InChIKey of 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?
The InChIKey is URPVRRCGZUHGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N8O4/c47-35-31-27-11-12-28(32(31)36(48)45(35)17-7-5-15-41-19-23-43(24-20-41)29-9-1-3-13-39-29)34-33(27)37(49)46(38(34)50)18-8-6-16-42-21-25-44(26-22-42)30-10-2-4-14-40-30/h1-4,9-14,27-28,31-34H,5-8,15-26H2.
What are the key properties of 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?
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 has a molecular weight of 680.85 g/mol, XLogP of 2.00, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10652152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).