N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C18H18N4OS — CID 89452211

IUPACN-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCOc1ccc(CNc2nn(C)c3c2sc2nc(C)ccc23)cc1
InChIInChI=1S/C18H18N4OS/c1-11-4-9-14-15-16(24-18(14)20-11)17(21-22(15)2)19-10-12-5-7-13(23-3)8-6-12/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyCTQHOJILGXEHDG-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.11
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89452211) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89452211
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCOc1ccc(CNc2nn(C)c3c2sc2nc(C)ccc23)cc1
InChIInChI=1S/C18H18N4OS/c1-11-4-9-14-15-16(24-18(14)20-11)17(21-22(15)2)19-10-12-5-7-13(23-3)8-6-12/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyCTQHOJILGXEHDG-UHFFFAOYSA-N
XLogP4.11
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89452211) is N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is COc1ccc(CNc2nn(C)c3c2sc2nc(C)ccc23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is CTQHOJILGXEHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11-4-9-14-15-16(24-18(14)20-11)17(21-22(15)2)19-10-12-5-7-13(23-3)8-6-12/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 338.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 89452211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).