3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine

C32H40N6O2S — CID 155662267

IUPAC3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine
SMILESCNCCCOC(C)(C)c1cc2c(s1)c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1
InChIInChI=1S/C32H40N6O2S/c1-21-29(37(5)36-35-21)24-18-25-28(34-20-24)31-26(19-27(41-31)32(2,3)40-15-9-14-33-4)38(25)30(22-10-7-6-8-11-22)23-12-16-39-17-13-23/h6-8,10-11,18-20,23,30,33H,9,12-17H2,1-5H3
InChIKeyQNZBTCCFJIKPPX-UHFFFAOYSA-N
MW572.78 g/mol
LogP6.23
Rot. Bonds10

About 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine

3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine (PubChem CID 155662267) has the molecular formula C32H40N6O2S and a molecular weight of 572.78 g/mol. Its IUPAC name is 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine
PubChem CID155662267
Molecular FormulaC32H40N6O2S
Molecular Weight572.78 g/mol
Exact Mass572.29
IUPAC Name3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine
SMILESCNCCCOC(C)(C)c1cc2c(s1)c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1
InChIInChI=1S/C32H40N6O2S/c1-21-29(37(5)36-35-21)24-18-25-28(34-20-24)31-26(19-27(41-31)32(2,3)40-15-9-14-33-4)38(25)30(22-10-7-6-8-11-22)23-12-16-39-17-13-23/h6-8,10-11,18-20,23,30,33H,9,12-17H2,1-5H3
InChIKeyQNZBTCCFJIKPPX-UHFFFAOYSA-N
XLogP6.23
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine (CID 155662267) is 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine is CNCCCOC(C)(C)c1cc2c(s1)c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1.
What is the InChIKey of 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine?
The InChIKey is QNZBTCCFJIKPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2S/c1-21-29(37(5)36-35-21)24-18-25-28(34-20-24)31-26(19-27(41-31)32(2,3)40-15-9-14-33-4)38(25)30(22-10-7-6-8-11-22)23-12-16-39-17-13-23/h6-8,10-11,18-20,23,30,33H,9,12-17H2,1-5H3.
What are the key properties of 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine?
3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine has a molecular weight of 572.78 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[10-(3,5-dimethyltriazol-4-yl)-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-yloxy]-N-methylpropan-1-amine is sourced from PubChem (CID 155662267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).