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

C17H17N5O3 — CID 121351677

IUPAC(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1
InChIInChI=1S/C17H17N5O3/c23-16(24)12-6-7-13-15(19-12)22(11-4-3-9-21(13)10-11)17(25)20-14-5-1-2-8-18-14/h1-2,5-8,11H,3-4,9-10H2,(H,23,24)(H,18,20,25)/t11-/m0/s1
InChIKeyHMUSHWAAEHHGTR-NSHDSACASA-N
MW339.36 g/mol
LogP2.20
Rot. Bonds2

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

(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 121351677) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
PubChem CID121351677
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1
InChIInChI=1S/C17H17N5O3/c23-16(24)12-6-7-13-15(19-12)22(11-4-3-9-21(13)10-11)17(25)20-14-5-1-2-8-18-14/h1-2,5-8,11H,3-4,9-10H2,(H,23,24)(H,18,20,25)/t11-/m0/s1
InChIKeyHMUSHWAAEHHGTR-NSHDSACASA-N
XLogP2.20
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid (CID 121351677) is (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid is O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1.
What is the InChIKey of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is HMUSHWAAEHHGTR-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N5O3/c23-16(24)12-6-7-13-15(19-12)22(11-4-3-9-21(13)10-11)17(25)20-14-5-1-2-8-18-14/h1-2,5-8,11H,3-4,9-10H2,(H,23,24)(H,18,20,25)/t11-/m0/s1.
What are the key properties of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 121351677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).