ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C20H34N4O2 — CID 97378669

IUPACethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(CC(C)C)C2
InChIInChI=1S/C20H34N4O2/c1-5-26-19(25)20-7-6-8-23(12-17-9-21-22(4)11-17)13-18(20)14-24(15-20)10-16(2)3/h9,11,16,18H,5-8,10,12-15H2,1-4H3/t18-,20-/m0/s1
InChIKeyWLJXXHMJRRUVPR-ICSRJNTNSA-N
MW362.52 g/mol
LogP2.15
Rot. Bonds6

About ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378669) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378669
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Nameethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(CC(C)C)C2
InChIInChI=1S/C20H34N4O2/c1-5-26-19(25)20-7-6-8-23(12-17-9-21-22(4)11-17)13-18(20)14-24(15-20)10-16(2)3/h9,11,16,18H,5-8,10,12-15H2,1-4H3/t18-,20-/m0/s1
InChIKeyWLJXXHMJRRUVPR-ICSRJNTNSA-N
XLogP2.15
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378669) is ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(CC(C)C)C2.
What is the InChIKey of ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is WLJXXHMJRRUVPR-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-5-26-19(25)20-7-6-8-23(12-17-9-21-22(4)11-17)13-18(20)14-24(15-20)10-16(2)3/h9,11,16,18H,5-8,10,12-15H2,1-4H3/t18-,20-/m0/s1.
What are the key properties of ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 362.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).