15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid

C16H14N4O3S — CID 23291312

IUPAC15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid
SMILESCNc1nc2c(ccc3[nH]c4cnc(C(=O)O)c(COC)c4c32)s1
InChIInChI=1S/C16H14N4O3S/c1-17-16-20-14-10(24-16)4-3-8-12(14)11-7(6-23-2)13(15(21)22)18-5-9(11)19-8/h3-5,19H,6H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyUAQXMDJMJMOCTK-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.21
Rot. Bonds4

About 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid

15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid (PubChem CID 23291312) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid.

Molecular Properties

Compound Name15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid
PubChem CID23291312
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid
SMILESCNc1nc2c(ccc3[nH]c4cnc(C(=O)O)c(COC)c4c32)s1
InChIInChI=1S/C16H14N4O3S/c1-17-16-20-14-10(24-16)4-3-8-12(14)11-7(6-23-2)13(15(21)22)18-5-9(11)19-8/h3-5,19H,6H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyUAQXMDJMJMOCTK-UHFFFAOYSA-N
XLogP3.21
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid 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 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid?
The IUPAC name of 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid (CID 23291312) is 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid.
What is the SMILES notation for 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid?
The canonical SMILES for 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid is CNc1nc2c(ccc3[nH]c4cnc(C(=O)O)c(COC)c4c32)s1.
What is the InChIKey of 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid?
The InChIKey is UAQXMDJMJMOCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-17-16-20-14-10(24-16)4-3-8-12(14)11-7(6-23-2)13(15(21)22)18-5-9(11)19-8/h3-5,19H,6H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid?
15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid is sourced from PubChem (CID 23291312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).