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

C32H34N6OS — CID 22464643

IUPAC4-[(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
SMILESCc1ccc2ccccc2c1N1CCN(CCn2cnc3sc4c(c3c2=O)CN(Cc2ccc(N)cc2)C4)CC1
InChIInChI=1S/C32H34N6OS/c1-22-6-9-24-4-2-3-5-26(24)30(22)37-15-12-35(13-16-37)14-17-38-21-34-31-29(32(38)39)27-19-36(20-28(27)40-31)18-23-7-10-25(33)11-8-23/h2-11,21H,12-20,33H2,1H3
InChIKeySISGZYYIJCDQIQ-UHFFFAOYSA-N
MW550.73 g/mol
LogP4.84
Rot. Bonds6

About 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

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 (PubChem CID 22464643) has the molecular formula C32H34N6OS and a molecular weight of 550.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID22464643
Molecular FormulaC32H34N6OS
Molecular Weight550.73 g/mol
Exact Mass550.25
IUPAC Name4-[(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
SMILESCc1ccc2ccccc2c1N1CCN(CCn2cnc3sc4c(c3c2=O)CN(Cc2ccc(N)cc2)C4)CC1
InChIInChI=1S/C32H34N6OS/c1-22-6-9-24-4-2-3-5-26(24)30(22)37-15-12-35(13-16-37)14-17-38-21-34-31-29(32(38)39)27-19-36(20-28(27)40-31)18-23-7-10-25(33)11-8-23/h2-11,21H,12-20,33H2,1H3
InChIKeySISGZYYIJCDQIQ-UHFFFAOYSA-N
XLogP4.84
TPSA70.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate
CID 22464776
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
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15544705
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
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-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
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-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 70160132
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
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-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
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55634026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2ccccc2c1N1CCN(CCn2cnc3sc4c(c3c2=O)CN(Cc2ccc(N)cc2)C4)CC1.
What is the InChIKey of 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?
The InChIKey is SISGZYYIJCDQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6OS/c1-22-6-9-24-4-2-3-5-26(24)30(22)37-15-12-35(13-16-37)14-17-38-21-34-31-29(32(38)39)27-19-36(20-28(27)40-31)18-23-7-10-25(33)11-8-23/h2-11,21H,12-20,33H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 550.73 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22464643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).