methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

C18H19N5O3 — CID 121351918

IUPACmethyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1
InChIInChI=1S/C18H19N5O3/c1-26-17(24)13-7-8-14-16(20-13)23(12-5-4-10-22(14)11-12)18(25)21-15-6-2-3-9-19-15/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,21,25)/t12-/m0/s1
InChIKeyMZXQBFXORIDLPJ-LBPRGKRZSA-N
MW353.38 g/mol
LogP2.28
Rot. Bonds2

About methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (PubChem CID 121351918) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
PubChem CID121351918
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Namemethyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1
InChIInChI=1S/C18H19N5O3/c1-26-17(24)13-7-8-14-16(20-13)23(12-5-4-10-22(14)11-12)18(25)21-15-6-2-3-9-19-15/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,21,25)/t12-/m0/s1
InChIKeyMZXQBFXORIDLPJ-LBPRGKRZSA-N
XLogP2.28
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The IUPAC name of methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (CID 121351918) is methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is COC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1.
What is the InChIKey of methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The InChIKey is MZXQBFXORIDLPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-26-17(24)13-7-8-14-16(20-13)23(12-5-4-10-22(14)11-12)18(25)21-15-6-2-3-9-19-15/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,21,25)/t12-/m0/s1.
What are the key properties of methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 121351918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).