N-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C17H17IN4OS — CID 89452701

IUPACN-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1CI
InChIInChI=1S/C17H17IN4OS/c1-9-12(7-18)10(2)20-17-13(9)14-15(24-17)16(21-22(14)3)19-8-11-5-4-6-23-11/h4-6H,7-8H2,1-3H3,(H,19,21)
InChIKeyVRCJQSBSPCUZSY-UHFFFAOYSA-N
MW452.32 g/mol
LogP4.94
Rot. Bonds4

About N-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89452701) has the molecular formula C17H17IN4OS and a molecular weight of 452.32 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-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-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89452701
Molecular FormulaC17H17IN4OS
Molecular Weight452.32 g/mol
Exact Mass452.02
IUPAC NameN-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1CI
InChIInChI=1S/C17H17IN4OS/c1-9-12(7-18)10(2)20-17-13(9)14-15(24-17)16(21-22(14)3)19-8-11-5-4-6-23-11/h4-6H,7-8H2,1-3H3,(H,19,21)
InChIKeyVRCJQSBSPCUZSY-UHFFFAOYSA-N
XLogP4.94
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-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-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89452701) is N-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-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-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-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-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1CI.
What is the InChIKey of N-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-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 VRCJQSBSPCUZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN4OS/c1-9-12(7-18)10(2)20-17-13(9)14-15(24-17)16(21-22(14)3)19-8-11-5-4-6-23-11/h4-6H,7-8H2,1-3H3,(H,19,21).
What are the key properties of N-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
N-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-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 452.32 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-11-(iodomethyl)-3,10,12-trimethyl-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 89452701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).