(5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid

C11H11N3O5 — CID 14258436

IUPAC(5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid
SMILESO=C(O)[C@@H]1Cc2[nH]cnc2[C@@]2(C(=O)O)CCC(=O)N12
InChIInChI=1S/C11H11N3O5/c15-7-1-2-11(10(18)19)8-5(12-4-13-8)3-6(9(16)17)14(7)11/h4,6H,1-3H2,(H,12,13)(H,16,17)(H,18,19)/t6-,11+/m0/s1
InChIKeyLSPVHHUGRPIBDR-UPONEAKYSA-N
MW265.22 g/mol
LogP-0.68
Rot. Bonds2

About (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid

(5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid (PubChem CID 14258436) has the molecular formula C11H11N3O5 and a molecular weight of 265.22 g/mol. Its IUPAC name is (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid.

Molecular Properties

Compound Name(5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid
PubChem CID14258436
Molecular FormulaC11H11N3O5
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name(5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid
SMILESO=C(O)[C@@H]1Cc2[nH]cnc2[C@@]2(C(=O)O)CCC(=O)N12
InChIInChI=1S/C11H11N3O5/c15-7-1-2-11(10(18)19)8-5(12-4-13-8)3-6(9(16)17)14(7)11/h4,6H,1-3H2,(H,12,13)(H,16,17)(H,18,19)/t6-,11+/m0/s1
InChIKeyLSPVHHUGRPIBDR-UPONEAKYSA-N
XLogP-0.68
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid?
The IUPAC name of (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid (CID 14258436) is (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid.
What is the SMILES notation for (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid?
The canonical SMILES for (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid is O=C(O)[C@@H]1Cc2[nH]cnc2[C@@]2(C(=O)O)CCC(=O)N12.
What is the InChIKey of (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid?
The InChIKey is LSPVHHUGRPIBDR-UPONEAKYSA-N. The full InChI is InChI=1S/C11H11N3O5/c15-7-1-2-11(10(18)19)8-5(12-4-13-8)3-6(9(16)17)14(7)11/h4,6H,1-3H2,(H,12,13)(H,16,17)(H,18,19)/t6-,11+/m0/s1.
What are the key properties of (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid?
(5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid has a molecular weight of 265.22 g/mol, XLogP of -0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid is sourced from PubChem (CID 14258436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).