(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O7 — CID 155825238

IUPAC(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H]2CN(Cc3nccn3C)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.2C2HF3O2/c1-19-7-5-18-15(19)12-20-6-3-4-17(16(22)23)13-21(8-9-24-2)11-14(17)10-20;2*3-2(4,5)1(6)7/h5,7,14H,3-4,6,8-13H2,1-2H3,(H,22,23);2*(H,6,7)/t14-,17-;;/m0../s1
InChIKeyOGWVGERZPDNXOG-YHOFXEKLSA-N
MW564.48 g/mol
LogP1.93
Rot. Bonds6

About (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825238) has the molecular formula C21H30F6N4O7 and a molecular weight of 564.48 g/mol. Its IUPAC name is (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825238
Molecular FormulaC21H30F6N4O7
Molecular Weight564.48 g/mol
Exact Mass564.20
IUPAC Name(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H]2CN(Cc3nccn3C)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.2C2HF3O2/c1-19-7-5-18-15(19)12-20-6-3-4-17(16(22)23)13-21(8-9-24-2)11-14(17)10-20;2*3-2(4,5)1(6)7/h5,7,14H,3-4,6,8-13H2,1-2H3,(H,22,23);2*(H,6,7)/t14-,17-;;/m0../s1
InChIKeyOGWVGERZPDNXOG-YHOFXEKLSA-N
XLogP1.93
TPSA145.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 155825238) is (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@@H]2CN(Cc3nccn3C)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OGWVGERZPDNXOG-YHOFXEKLSA-N. The full InChI is InChI=1S/C17H28N4O3.2C2HF3O2/c1-19-7-5-18-15(19)12-20-6-3-4-17(16(22)23)13-21(8-9-24-2)11-14(17)10-20;2*3-2(4,5)1(6)7/h5,7,14H,3-4,6,8-13H2,1-2H3,(H,22,23);2*(H,6,7)/t14-,17-;;/m0../s1.
What are the key properties of (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).