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

C15H19N5OS — CID 155522181

IUPAC3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCC4CCCO4)nn(C)c3c2c1C
InChIInChI=1S/C15H19N5OS/c1-8-9(2)17-18-15-11(8)12-13(22-15)14(19-20(12)3)16-7-10-5-4-6-21-10/h10H,4-7H2,1-3H3,(H,16,19)
InChIKeyMMBPOBRXOZEYHA-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.79
Rot. Bonds3

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

3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 155522181) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID155522181
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCC4CCCO4)nn(C)c3c2c1C
InChIInChI=1S/C15H19N5OS/c1-8-9(2)17-18-15-11(8)12-13(22-15)14(19-20(12)3)16-7-10-5-4-6-21-10/h10H,4-7H2,1-3H3,(H,16,19)
InChIKeyMMBPOBRXOZEYHA-UHFFFAOYSA-N
XLogP2.79
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[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 3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 155522181) is 3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1nnc2sc3c(NCC4CCCO4)nn(C)c3c2c1C.
What is the InChIKey of 3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is MMBPOBRXOZEYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-8-9(2)17-18-15-11(8)12-13(22-15)14(19-20(12)3)16-7-10-5-4-6-21-10/h10H,4-7H2,1-3H3,(H,16,19).
What are the key properties of 3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 317.42 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,12-trimethyl-N-(oxolan-2-ylmethyl)-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 155522181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).