(9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C19H17N7O4 — CID 121352682

IUPAC(9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)n2)o1
InChIInChI=1S/C19H17N7O4/c1-10-21-8-15(30-10)12-4-6-20-18(23-12)24-19(29)26-11-5-7-25(9-11)14-3-2-13(17(27)28)22-16(14)26/h2-4,6,8,11H,5,7,9H2,1H3,(H,27,28)(H,20,23,24,29)/t11-/m0/s1
InChIKeyGTOBYAKDLGIUDZ-NSHDSACASA-N
MW407.39 g/mol
LogP2.16
Rot. Bonds3

About (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

(9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 121352682) has the molecular formula C19H17N7O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name(9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
PubChem CID121352682
Molecular FormulaC19H17N7O4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name(9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)n2)o1
InChIInChI=1S/C19H17N7O4/c1-10-21-8-15(30-10)12-4-6-20-18(23-12)24-19(29)26-11-5-7-25(9-11)14-3-2-13(17(27)28)22-16(14)26/h2-4,6,8,11H,5,7,9H2,1H3,(H,27,28)(H,20,23,24,29)/t11-/m0/s1
InChIKeyGTOBYAKDLGIUDZ-NSHDSACASA-N
XLogP2.16
TPSA137.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 121352682) is (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)n2)o1.
What is the InChIKey of (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is GTOBYAKDLGIUDZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H17N7O4/c1-10-21-8-15(30-10)12-4-6-20-18(23-12)24-19(29)26-11-5-7-25(9-11)14-3-2-13(17(27)28)22-16(14)26/h2-4,6,8,11H,5,7,9H2,1H3,(H,27,28)(H,20,23,24,29)/t11-/m0/s1.
What are the key properties of (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
(9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 407.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 121352682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).