(3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H16N4O5 — CID 120683028

IUPAC(3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H16N4O5/c21-12-10-4-8(5-17-11(10)18-15(25)19-12)13(22)20-6-9-2-1-3-16(9,7-20)14(23)24/h4-5,9H,1-3,6-7H2,(H,23,24)(H2,17,18,19,21,25)/t9-,16+/m0/s1
InChIKeyBEWWFJOHLNBVHE-XXFAHNHDSA-N
MW344.33 g/mol
LogP-0.06
Rot. Bonds2

About (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683028) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683028
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name(3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H16N4O5/c21-12-10-4-8(5-17-11(10)18-15(25)19-12)13(22)20-6-9-2-1-3-16(9,7-20)14(23)24/h4-5,9H,1-3,6-7H2,(H,23,24)(H2,17,18,19,21,25)/t9-,16+/m0/s1
InChIKeyBEWWFJOHLNBVHE-XXFAHNHDSA-N
XLogP-0.06
TPSA136.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
6-(azepane-1-carbonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 165416240
6-[2-(aminomethyl)piperidine-1-carbonyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 119469220
(3aS,6aR)-2-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683548
(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683647
(3aS,6aR)-2-(3-iodobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684033
(3aS,6aR)-2-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682219
(3aS,6aR)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683811
(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682869
(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683185
(3aS,6aR)-2-(1-phenylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683679
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683220

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683028) is (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is BEWWFJOHLNBVHE-XXFAHNHDSA-N. The full InChI is InChI=1S/C16H16N4O5/c21-12-10-4-8(5-17-11(10)18-15(25)19-12)13(22)20-6-9-2-1-3-16(9,7-20)14(23)24/h4-5,9H,1-3,6-7H2,(H,23,24)(H2,17,18,19,21,25)/t9-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of -0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).