12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one

C22H25N5O — CID 91351465

IUPAC12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one
SMILESO=C1NNC(CN2CCN(Cc3ccccc3)CC2)=C2CNc3cccc1c32
InChIInChI=1S/C22H25N5O/c28-22-17-7-4-8-19-21(17)18(13-23-19)20(24-25-22)15-27-11-9-26(10-12-27)14-16-5-2-1-3-6-16/h1-8,23-24H,9-15H2,(H,25,28)
InChIKeyKCQHZQBTDFCVLC-UHFFFAOYSA-N
MW375.48 g/mol
LogP1.89
Rot. Bonds4

About 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one

12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one (PubChem CID 91351465) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one
PubChem CID91351465
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one
SMILESO=C1NNC(CN2CCN(Cc3ccccc3)CC2)=C2CNc3cccc1c32
InChIInChI=1S/C22H25N5O/c28-22-17-7-4-8-19-21(17)18(13-23-19)20(24-25-22)15-27-11-9-26(10-12-27)14-16-5-2-1-3-6-16/h1-8,23-24H,9-15H2,(H,25,28)
InChIKeyKCQHZQBTDFCVLC-UHFFFAOYSA-N
XLogP1.89
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

12-(piperidin-1-ylmethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one
CID 91484454
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-(1-benzylpiperidin-4-yl)isoindole-1,3-dione
CID 91150178
1-[3-(4-benzylpiperazin-1-yl)propyl]indole-2,3-dione
CID 23363916
3-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-quinolin-4-one
CID 139817344
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
1'-benzyl-5-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 136577906
1-benzyl-4-(2-methylsulfonylethyl)piperazine
CID 78787270
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
1-benzylpiperidin-4-one;butane
CID 70571840
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018

Frequently Asked Questions

What is the IUPAC name of 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one?
The IUPAC name of 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one (CID 91351465) is 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one?
The canonical SMILES for 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one is O=C1NNC(CN2CCN(Cc3ccccc3)CC2)=C2CNc3cccc1c32.
What is the InChIKey of 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one?
The InChIKey is KCQHZQBTDFCVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c28-22-17-7-4-8-19-21(17)18(13-23-19)20(24-25-22)15-27-11-9-26(10-12-27)14-16-5-2-1-3-6-16/h1-8,23-24H,9-15H2,(H,25,28).
What are the key properties of 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one?
12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one has a molecular weight of 375.48 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91351465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).