8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C22H21N5O4 — CID 46273961

IUPAC8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H21N5O4/c28-19(24-11-13-25(14-12-24)22(30)18-6-3-15-31-18)7-10-27-20-16(4-1-8-23-20)26-9-2-5-17(26)21(27)29/h1-6,8-9,15H,7,10-14H2
InChIKeyCMCDQGMDWDTQQY-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.62
Rot. Bonds4

About 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 46273961) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID46273961
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H21N5O4/c28-19(24-11-13-25(14-12-24)22(30)18-6-3-15-31-18)7-10-27-20-16(4-1-8-23-20)26-9-2-5-17(26)21(27)29/h1-6,8-9,15H,7,10-14H2
InChIKeyCMCDQGMDWDTQQY-UHFFFAOYSA-N
XLogP1.62
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Related Compounds

8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 24791943
8-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 46273952
1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 46375698
6-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 113202549
8-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 22553371
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070
8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 46328093
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
CID 43812798
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024550
[4-(3-ethylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110674677
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 23793377
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 55486391

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 46273961) is 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is O=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is CMCDQGMDWDTQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-19(24-11-13-25(14-12-24)22(30)18-6-3-15-31-18)7-10-27-20-16(4-1-8-23-20)26-9-2-5-17(26)21(27)29/h1-6,8-9,15H,7,10-14H2.
What are the key properties of 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 419.44 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 46273961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).