ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate

C18H24N4O2 — CID 167948444

IUPACethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCCC[C@@H]1N(c1nccc3nccn13)CC2
InChIInChI=1S/C18H24N4O2/c1-2-24-16(23)18-8-5-3-4-6-14(18)21(12-9-18)17-20-10-7-15-19-11-13-22(15)17/h7,10-11,13-14H,2-6,8-9,12H2,1H3/t14-,18+/m0/s1
InChIKeyWYRSTLRDEBKRHY-KBXCAEBGSA-N
MW328.42 g/mol
LogP2.82
Rot. Bonds3

About ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate

ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate (PubChem CID 167948444) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate
PubChem CID167948444
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Nameethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCCC[C@@H]1N(c1nccc3nccn13)CC2
InChIInChI=1S/C18H24N4O2/c1-2-24-16(23)18-8-5-3-4-6-14(18)21(12-9-18)17-20-10-7-15-19-11-13-22(15)17/h7,10-11,13-14H,2-6,8-9,12H2,1H3/t14-,18+/m0/s1
InChIKeyWYRSTLRDEBKRHY-KBXCAEBGSA-N
XLogP2.82
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate?
The IUPAC name of ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate (CID 167948444) is ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate?
The canonical SMILES for ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate is CCOC(=O)[C@@]12CCCCC[C@@H]1N(c1nccc3nccn13)CC2.
What is the InChIKey of ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate?
The InChIKey is WYRSTLRDEBKRHY-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-2-24-16(23)18-8-5-3-4-6-14(18)21(12-9-18)17-20-10-7-15-19-11-13-22(15)17/h7,10-11,13-14H,2-6,8-9,12H2,1H3/t14-,18+/m0/s1.
What are the key properties of ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate?
ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aS)-1-imidazo[1,2-c]pyrimidin-5-yl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylate is sourced from PubChem (CID 167948444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).