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

C25H28N6OS — CID 22464634

IUPAC11-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
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5ccc6ccccc6n5)CC4)c(=O)c23)C1
InChIInChI=1S/C25H28N6OS/c1-28-9-8-19-21(16-28)33-24-23(19)25(32)31(17-26-24)15-12-29-10-13-30(14-11-29)22-7-6-18-4-2-3-5-20(18)27-22/h2-7,17H,8-16H2,1H3
InChIKeyYXNUVHZNVXYVDN-UHFFFAOYSA-N
MW460.61 g/mol
LogP2.82
Rot. Bonds4

About 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

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 (PubChem CID 22464634) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID22464634
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name11-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
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5ccc6ccccc6n5)CC4)c(=O)c23)C1
InChIInChI=1S/C25H28N6OS/c1-28-9-8-19-21(16-28)33-24-23(19)25(32)31(17-26-24)15-12-29-10-13-30(14-11-29)22-7-6-18-4-2-3-5-20(18)27-22/h2-7,17H,8-16H2,1H3
InChIKeyYXNUVHZNVXYVDN-UHFFFAOYSA-N
XLogP2.82
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2c(sc3ncn(CCN4CCN(c5ccc6ccccc6n5)CC4)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is YXNUVHZNVXYVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-28-9-8-19-21(16-28)33-24-23(19)25(32)31(17-26-24)15-12-29-10-13-30(14-11-29)22-7-6-18-4-2-3-5-20(18)27-22/h2-7,17H,8-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 460.61 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22464634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).