4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid

C15H19N3O2S — CID 3151029

IUPAC4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid
SMILESCC(C)CC(Nc1ncnc2sc3c(c12)CCC3)C(=O)O
InChIInChI=1S/C15H19N3O2S/c1-8(2)6-10(15(19)20)18-13-12-9-4-3-5-11(9)21-14(12)17-7-16-13/h7-8,10H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySBAPFBZXXVHJOS-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.09
Rot. Bonds5

About 4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid

4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid (PubChem CID 3151029) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid
PubChem CID3151029
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid
SMILESCC(C)CC(Nc1ncnc2sc3c(c12)CCC3)C(=O)O
InChIInChI=1S/C15H19N3O2S/c1-8(2)6-10(15(19)20)18-13-12-9-4-3-5-11(9)21-14(12)17-7-16-13/h7-8,10H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySBAPFBZXXVHJOS-UHFFFAOYSA-N
XLogP3.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid (CID 3151029) is 4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid is CC(C)CC(Nc1ncnc2sc3c(c12)CCC3)C(=O)O.
What is the InChIKey of 4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid?
The InChIKey is SBAPFBZXXVHJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-8(2)6-10(15(19)20)18-13-12-9-4-3-5-11(9)21-14(12)17-7-16-13/h7-8,10H,3-6H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid?
4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoic acid is sourced from PubChem (CID 3151029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).