7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

C21H20N4O — CID 163257979

IUPAC7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILESO=C1Nc2ccnc3c(N4CCN(Cc5ccccc5)CC4)ccc1c23
InChIInChI=1S/C21H20N4O/c26-21-16-6-7-18(20-19(16)17(23-21)8-9-22-20)25-12-10-24(11-13-25)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,23,26)
InChIKeyKEFCSDQKTYCTRH-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.12
Rot. Bonds3

About 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one (PubChem CID 163257979) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one.

Molecular Properties

Compound Name7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
PubChem CID163257979
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILESO=C1Nc2ccnc3c(N4CCN(Cc5ccccc5)CC4)ccc1c23
InChIInChI=1S/C21H20N4O/c26-21-16-6-7-18(20-19(16)17(23-21)8-9-22-20)25-12-10-24(11-13-25)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,23,26)
InChIKeyKEFCSDQKTYCTRH-UHFFFAOYSA-N
XLogP3.12
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one with MolForge

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Related Compounds

6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 155194678
4-(4-benzylpiperazin-1-yl)-7,8-dimethylquinoline
CID 43840526
5-(1-benzyl-4-hydroxypiperidin-4-yl)-1H-benzo[cd]indol-2-one
CID 163258568
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one
CID 135505311
4-[4-(4-benzylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 112886571
4-(4-benzylpiperazin-1-yl)-6-chloroquinoline
CID 43840532
4-(4-benzylpiperazin-1-yl)-7-chloroquinoline
CID 9114059
8-(4-benzylpiperazin-1-yl)-6-methoxy-4-methylquinoline
CID 18414092
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
1-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-one;hydrochloride
CID 24845652

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The IUPAC name of 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one (CID 163257979) is 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one.
What is the SMILES notation for 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The canonical SMILES for 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one is O=C1Nc2ccnc3c(N4CCN(Cc5ccccc5)CC4)ccc1c23.
What is the InChIKey of 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The InChIKey is KEFCSDQKTYCTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c26-21-16-6-7-18(20-19(16)17(23-21)8-9-22-20)25-12-10-24(11-13-25)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,23,26).
What are the key properties of 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one has a molecular weight of 344.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one is sourced from PubChem (CID 163257979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).