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

C19H32N4O3 — CID 97378701

IUPACethyl (3aS,8aR)-2-(2-methoxyethyl)-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(CCOC)C2
InChIInChI=1S/C19H32N4O3/c1-4-26-18(24)19-6-5-7-22(12-16-10-20-21(2)11-16)13-17(19)14-23(15-19)8-9-25-3/h10-11,17H,4-9,12-15H2,1-3H3/t17-,19-/m0/s1
InChIKeyNCGGVGWKDOKAFX-HKUYNNGSSA-N
MW364.49 g/mol
LogP1.14
Rot. Bonds7

About ethyl (3aS,8aR)-2-(2-methoxyethyl)-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-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378701) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-(2-methoxyethyl)-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-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378701
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nameethyl (3aS,8aR)-2-(2-methoxyethyl)-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(CCOC)C2
InChIInChI=1S/C19H32N4O3/c1-4-26-18(24)19-6-5-7-22(12-16-10-20-21(2)11-16)13-17(19)14-23(15-19)8-9-25-3/h10-11,17H,4-9,12-15H2,1-3H3/t17-,19-/m0/s1
InChIKeyNCGGVGWKDOKAFX-HKUYNNGSSA-N
XLogP1.14
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3aS,8aR)-2-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378701) is ethyl (3aS,8aR)-2-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-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(CCOC)C2.
What is the InChIKey of ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is NCGGVGWKDOKAFX-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-4-26-18(24)19-6-5-7-22(12-16-10-20-21(2)11-16)13-17(19)14-23(15-19)8-9-25-3/h10-11,17H,4-9,12-15H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of ethyl (3aS,8aR)-2-(2-methoxyethyl)-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-methoxyethyl)-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 364.49 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-(2-methoxyethyl)-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 97378701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).