3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

C22H23N5S — CID 66718764

IUPAC3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESCSc1nc2c3c(n1)N(Cc1ccccc1)NC3CCN2Cc1ccccc1
InChIInChI=1S/C22H23N5S/c1-28-22-23-20-19-18(12-13-26(20)14-16-8-4-2-5-9-16)25-27(21(19)24-22)15-17-10-6-3-7-11-17/h2-11,18,25H,12-15H2,1H3
InChIKeyJBZXJSMHPHVKFW-UHFFFAOYSA-N
MW389.53 g/mol
LogP4.17
Rot. Bonds5

About 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (PubChem CID 66718764) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.

Molecular Properties

Compound Name3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
PubChem CID66718764
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESCSc1nc2c3c(n1)N(Cc1ccccc1)NC3CCN2Cc1ccccc1
InChIInChI=1S/C22H23N5S/c1-28-22-23-20-19-18(12-13-26(20)14-16-8-4-2-5-9-16)25-27(21(19)24-22)15-17-10-6-3-7-11-17/h2-11,18,25H,12-15H2,1H3
InChIKeyJBZXJSMHPHVKFW-UHFFFAOYSA-N
XLogP4.17
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene with MolForge

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Related Compounds

9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544471
1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol
CID 67544765
9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544169
2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol
CID 67542890
9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544403
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544402
ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 59506448
4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 154583266
9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544314
8-benzyl-2-chloro-4-methyl-6,7-dihydro-5H-pteridine
CID 131842858

Frequently Asked Questions

What is the IUPAC name of 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The IUPAC name of 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (CID 66718764) is 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.
What is the SMILES notation for 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The canonical SMILES for 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is CSc1nc2c3c(n1)N(Cc1ccccc1)NC3CCN2Cc1ccccc1.
What is the InChIKey of 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The InChIKey is JBZXJSMHPHVKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5S/c1-28-22-23-20-19-18(12-13-26(20)14-16-8-4-2-5-9-16)25-27(21(19)24-22)15-17-10-6-3-7-11-17/h2-11,18,25H,12-15H2,1H3.
What are the key properties of 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene has a molecular weight of 389.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is sourced from PubChem (CID 66718764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).