methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate

C16H19N5O2 — CID 1482907

IUPACmethyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1CCc2c(C)nc3c(C#N)cnn3c21
InChIInChI=1S/C16H19N5O2/c1-9(2)13(16(22)23-4)20-6-5-12-10(3)19-14-11(7-17)8-18-21(14)15(12)20/h8-9,13H,5-6H2,1-4H3/t13-/m0/s1
InChIKeyPRQKYKYLDGVEFJ-ZDUSSCGKSA-N
MW313.36 g/mol
LogP1.47
Rot. Bonds3

About methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate

methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate (PubChem CID 1482907) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate
PubChem CID1482907
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Namemethyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1CCc2c(C)nc3c(C#N)cnn3c21
InChIInChI=1S/C16H19N5O2/c1-9(2)13(16(22)23-4)20-6-5-12-10(3)19-14-11(7-17)8-18-21(14)15(12)20/h8-9,13H,5-6H2,1-4H3/t13-/m0/s1
InChIKeyPRQKYKYLDGVEFJ-ZDUSSCGKSA-N
XLogP1.47
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate (CID 1482907) is methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1CCc2c(C)nc3c(C#N)cnn3c21.
What is the InChIKey of methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate?
The InChIKey is PRQKYKYLDGVEFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-9(2)13(16(22)23-4)20-6-5-12-10(3)19-14-11(7-17)8-18-21(14)15(12)20/h8-9,13H,5-6H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate?
methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate has a molecular weight of 313.36 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate is sourced from PubChem (CID 1482907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).