2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid

C13H12N6O2S — CID 2772829

IUPAC2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nnc2n1nc1n(C)c3ccccc3n12)C(=O)O
InChIInChI=1S/C13H12N6O2S/c1-7(10(20)21)22-13-15-14-11-18-9-6-4-3-5-8(9)17(2)12(18)16-19(11)13/h3-7H,1-2H3,(H,20,21)
InChIKeyDCUYVNPZVPZIPU-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.43
Rot. Bonds3

About 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid

2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid (PubChem CID 2772829) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid
PubChem CID2772829
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Name2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nnc2n1nc1n(C)c3ccccc3n12)C(=O)O
InChIInChI=1S/C13H12N6O2S/c1-7(10(20)21)22-13-15-14-11-18-9-6-4-3-5-8(9)17(2)12(18)16-19(11)13/h3-7H,1-2H3,(H,20,21)
InChIKeyDCUYVNPZVPZIPU-UHFFFAOYSA-N
XLogP1.43
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid (CID 2772829) is 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid is CC(Sc1nnc2n1nc1n(C)c3ccccc3n12)C(=O)O.
What is the InChIKey of 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid?
The InChIKey is DCUYVNPZVPZIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c1-7(10(20)21)22-13-15-14-11-18-9-6-4-3-5-8(9)17(2)12(18)16-19(11)13/h3-7H,1-2H3,(H,20,21).
What are the key properties of 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid?
2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid has a molecular weight of 316.35 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 2772829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).