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

C23H30N6OS — CID 22464671

IUPAC11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCN1CCc2c(sc3ncn(CCN4CCN(c5cccc(C)n5)CC4)c(=O)c23)C1
InChIInChI=1S/C23H30N6OS/c1-3-26-8-7-18-19(15-26)31-22-21(18)23(30)29(16-24-22)14-11-27-9-12-28(13-10-27)20-6-4-5-17(2)25-20/h4-6,16H,3,7-15H2,1-2H3
InChIKeyYSCXERZMJFCIEF-UHFFFAOYSA-N
MW438.60 g/mol
LogP2.36
Rot. Bonds5

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

11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-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 22464671) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-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-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID22464671
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCN1CCc2c(sc3ncn(CCN4CCN(c5cccc(C)n5)CC4)c(=O)c23)C1
InChIInChI=1S/C23H30N6OS/c1-3-26-8-7-18-19(15-26)31-22-21(18)23(30)29(16-24-22)14-11-27-9-12-28(13-10-27)20-6-4-5-17(2)25-20/h4-6,16H,3,7-15H2,1-2H3
InChIKeyYSCXERZMJFCIEF-UHFFFAOYSA-N
XLogP2.36
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-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

11-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464830
4-[2-[4-(3-chlorophenyl)piperazin-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 22464714
11-[2-(4-chlorophenyl)ethyl]-4-[2-(4-naphthalen-1-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 150209786
11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-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 10278669
11-methylsulfonyl-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 10279819
4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 22464688
11-[(4-fluorophenyl)methyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464762
11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464631
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15544705
4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-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 22002244
4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-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 22464799
4-[(4-aminophenyl)methyl]-11-[2-[4-(2-methylnaphthalen-1-yl)piperazin-1-yl]ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 22464643

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-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-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 22464671) is 11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-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-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-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-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCN1CCc2c(sc3ncn(CCN4CCN(c5cccc(C)n5)CC4)c(=O)c23)C1.
What is the InChIKey of 11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-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 YSCXERZMJFCIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-3-26-8-7-18-19(15-26)31-22-21(18)23(30)29(16-24-22)14-11-27-9-12-28(13-10-27)20-6-4-5-17(2)25-20/h4-6,16H,3,7-15H2,1-2H3.
What are the key properties of 11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-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 438.60 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-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 22464671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).