(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate

C23H26Cl2N6O4 — CID 161420294

IUPAC(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate
SMILESCOC(=O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2.O=C(O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2
InChIInChI=1S/C12H14ClN3O2.C11H12ClN3O2/c1-18-12(17)10-8(13)5-9-11(15-10)14-7-3-2-4-16(9)6-7;12-7-4-8-10(14-9(7)11(16)17)13-6-2-1-3-15(8)5-6/h5,7H,2-4,6H2,1H3,(H,14,15);4,6H,1-3,5H2,(H,13,14)(H,16,17)/t7-;6-/m00/s1
InChIKeyVWQGZZYLSMGKGA-KSTOEEEWSA-N
MW521.41 g/mol
LogP3.74
Rot. Bonds2

About (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate

(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate (PubChem CID 161420294) has the molecular formula C23H26Cl2N6O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate.

Molecular Properties

Compound Name(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate
PubChem CID161420294
Molecular FormulaC23H26Cl2N6O4
Molecular Weight521.41 g/mol
Exact Mass520.14
IUPAC Name(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate
SMILESCOC(=O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2.O=C(O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2
InChIInChI=1S/C12H14ClN3O2.C11H12ClN3O2/c1-18-12(17)10-8(13)5-9-11(15-10)14-7-3-2-4-16(9)6-7;12-7-4-8-10(14-9(7)11(16)17)13-6-2-1-3-15(8)5-6/h5,7H,2-4,6H2,1H3,(H,14,15);4,6H,1-3,5H2,(H,13,14)(H,16,17)/t7-;6-/m00/s1
InChIKeyVWQGZZYLSMGKGA-KSTOEEEWSA-N
XLogP3.74
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate with MolForge

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Related Compounds

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6-(3-carbamoylpiperidin-1-yl)-3-chloropyridine-2-carboxylic acid
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1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
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methyl 4,6-dichloro-3-iodopyridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate?
The IUPAC name of (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate (CID 161420294) is (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate.
What is the SMILES notation for (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate?
The canonical SMILES for (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate is COC(=O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2.O=C(O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2.
What is the InChIKey of (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate?
The InChIKey is VWQGZZYLSMGKGA-KSTOEEEWSA-N. The full InChI is InChI=1S/C12H14ClN3O2.C11H12ClN3O2/c1-18-12(17)10-8(13)5-9-11(15-10)14-7-3-2-4-16(9)6-7;12-7-4-8-10(14-9(7)11(16)17)13-6-2-1-3-15(8)5-6/h5,7H,2-4,6H2,1H3,(H,14,15);4,6H,1-3,5H2,(H,13,14)(H,16,17)/t7-;6-/m00/s1.
What are the key properties of (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate?
(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate has a molecular weight of 521.41 g/mol, XLogP of 3.74, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;methyl (9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate is sourced from PubChem (CID 161420294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).