11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C24H27N7OS — CID 22464564

IUPAC11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5ncnc6ccccc56)CC4)c(=O)c23)C1
InChIInChI=1S/C24H27N7OS/c1-28-7-6-18-20(14-28)33-23-21(18)24(32)31(16-27-23)13-10-29-8-11-30(12-9-29)22-17-4-2-3-5-19(17)25-15-26-22/h2-5,15-16H,6-14H2,1H3
InChIKeyBNIIEOMYFXARQU-UHFFFAOYSA-N
MW461.60 g/mol
LogP2.21
Rot. Bonds4

About 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 22464564) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID22464564
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5ncnc6ccccc56)CC4)c(=O)c23)C1
InChIInChI=1S/C24H27N7OS/c1-28-7-6-18-20(14-28)33-23-21(18)24(32)31(16-27-23)13-10-29-8-11-30(12-9-29)22-17-4-2-3-5-19(17)25-15-26-22/h2-5,15-16H,6-14H2,1H3
InChIKeyBNIIEOMYFXARQU-UHFFFAOYSA-N
XLogP2.21
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(4-Isoquinolin-1-ylpiperazin-1-yl)ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 9933975
13-(Dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57559287
11-Methyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 9868889
11-Methyl-4-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11662592
4-[2-(4-Isoquinolin-5-ylpiperazin-1-yl)ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 44405702
4-[2-(4-Isoquinolin-8-ylpiperazin-1-yl)ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 44405730
3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)-propylthio]-3H-thieno[2,3-d]pyrimidin-4-one
CID 11190823
3-Amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-3h-thieno[2,3-d]pyrimidin-4-one
CID 11213399
4-Amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11329644
4-[2-(4-Isoquinolin-4-ylpiperazin-1-yl)ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11568826
3-(Dimethylamino)-11-(4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118818
11-Methyl-4-[2-(4-quinolin-2-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464634

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 22464564) is 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CN1CCc2c(sc3ncn(CCN4CCN(c5ncnc6ccccc56)CC4)c(=O)c23)C1.
What is the InChIKey of 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is BNIIEOMYFXARQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-28-7-6-18-20(14-28)33-23-21(18)24(32)31(16-27-23)13-10-29-8-11-30(12-9-29)22-17-4-2-3-5-19(17)25-15-26-22/h2-5,15-16H,6-14H2,1H3.
What are the key properties of 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 461.60 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 22464564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).