ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)

C24H33F6N5O7 — CID 155850084

IUPACethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)[C@]12CCCN(C(=O)c3cnccn3)C[C@H]1CN(CCN(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N5O3.2C2HF3O2/c1-4-28-19(27)20-6-5-9-25(18(26)17-12-21-7-8-22-17)14-16(20)13-24(15-20)11-10-23(2)3;2*3-2(4,5)1(6)7/h7-8,12,16H,4-6,9-11,13-15H2,1-3H3;2*(H,6,7)/t16-,20+;;/m1../s1
InChIKeyDWJVVJPWCIJKIL-XQDURQLCSA-N
MW617.54 g/mol
LogP2.02
Rot. Bonds6

About ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)

ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850084) has the molecular formula C24H33F6N5O7 and a molecular weight of 617.54 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850084
Molecular FormulaC24H33F6N5O7
Molecular Weight617.54 g/mol
Exact Mass617.23
IUPAC Nameethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)[C@]12CCCN(C(=O)c3cnccn3)C[C@H]1CN(CCN(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N5O3.2C2HF3O2/c1-4-28-19(27)20-6-5-9-25(18(26)17-12-21-7-8-22-17)14-16(20)13-24(15-20)11-10-23(2)3;2*3-2(4,5)1(6)7/h7-8,12,16H,4-6,9-11,13-15H2,1-3H3;2*(H,6,7)/t16-,20+;;/m1../s1
InChIKeyDWJVVJPWCIJKIL-XQDURQLCSA-N
XLogP2.02
TPSA153.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155850084) is ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)[C@]12CCCN(C(=O)c3cnccn3)C[C@H]1CN(CCN(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DWJVVJPWCIJKIL-XQDURQLCSA-N. The full InChI is InChI=1S/C20H31N5O3.2C2HF3O2/c1-4-28-19(27)20-6-5-9-25(18(26)17-12-21-7-8-22-17)14-16(20)13-24(15-20)11-10-23(2)3;2*3-2(4,5)1(6)7/h7-8,12,16H,4-6,9-11,13-15H2,1-3H3;2*(H,6,7)/t16-,20+;;/m1../s1.
What are the key properties of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 617.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).