(3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H20BrN3O2 — CID 122045000

IUPAC(3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cc(Br)cn2c(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cnc12
InChIInChI=1S/C17H20BrN3O2/c1-11-5-13(18)8-21-14(6-19-15(11)21)9-20-7-12-3-2-4-17(12,10-20)16(22)23/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,22,23)/t12-,17+/m0/s1
InChIKeyUQRLCOWOAIDFHL-YVEFUNNKSA-N
MW378.27 g/mol
LogP3.09
Rot. Bonds3

About (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045000) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045000
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name(3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cc(Br)cn2c(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cnc12
InChIInChI=1S/C17H20BrN3O2/c1-11-5-13(18)8-21-14(6-19-15(11)21)9-20-7-12-3-2-4-17(12,10-20)16(22)23/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,22,23)/t12-,17+/m0/s1
InChIKeyUQRLCOWOAIDFHL-YVEFUNNKSA-N
XLogP3.09
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045000) is (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1cc(Br)cn2c(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cnc12.
What is the InChIKey of (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is UQRLCOWOAIDFHL-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-11-5-13(18)8-21-14(6-19-15(11)21)9-20-7-12-3-2-4-17(12,10-20)16(22)23/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,22,23)/t12-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 378.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).