(3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H19N3O4 — CID 120683779

IUPAC(3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccn2c(=O)c(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cnc2c1
InChIInChI=1S/C18H19N3O4/c1-11-4-6-21-14(7-11)19-8-13(16(21)23)15(22)20-9-12-3-2-5-18(12,10-20)17(24)25/h4,6-8,12H,2-3,5,9-10H2,1H3,(H,24,25)/t12-,18+/m0/s1
InChIKeyISTICGQUZRNNCK-KPZWWZAWSA-N
MW341.37 g/mol
LogP1.33
Rot. Bonds2

About (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683779) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683779
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccn2c(=O)c(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cnc2c1
InChIInChI=1S/C18H19N3O4/c1-11-4-6-21-14(7-11)19-8-13(16(21)23)15(22)20-9-12-3-2-5-18(12,10-20)17(24)25/h4,6-8,12H,2-3,5,9-10H2,1H3,(H,24,25)/t12-,18+/m0/s1
InChIKeyISTICGQUZRNNCK-KPZWWZAWSA-N
XLogP1.33
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3S)-1-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylic acid
CID 119113428
3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 120660168
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
4-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)morpholine-2-carboxylic acid
CID 119239079
8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 2800874
3-[(2R)-2-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 97007914
(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682438
(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122111349
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545360
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682086
(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683779) is (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccn2c(=O)c(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cnc2c1.
What is the InChIKey of (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ISTICGQUZRNNCK-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-4-6-21-14(7-11)19-8-13(16(21)23)15(22)20-9-12-3-2-5-18(12,10-20)17(24)25/h4,6-8,12H,2-3,5,9-10H2,1H3,(H,24,25)/t12-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).