1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C21H29F3N2O5 — CID 127023541

IUPAC1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)Cc3ccccc3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-23-11-10-20-13-16-17(14-20)21(9-8-18(16)24-2)19(22)12-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,8-14H2,1-2H3;(H,6,7)/t16-,17+,18-;/m0./s1
InChIKeyFFAPRHYVLNIHJX-RXQQAGQTSA-N
MW446.47 g/mol
LogP2.06
Rot. Bonds6

About 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023541) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID127023541
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)Cc3ccccc3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-23-11-10-20-13-16-17(14-20)21(9-8-18(16)24-2)19(22)12-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,8-14H2,1-2H3;(H,6,7)/t16-,17+,18-;/m0./s1
InChIKeyFFAPRHYVLNIHJX-RXQQAGQTSA-N
XLogP2.06
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 127023541) is 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is COCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)Cc3ccccc3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FFAPRHYVLNIHJX-RXQQAGQTSA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-23-11-10-20-13-16-17(14-20)21(9-8-18(16)24-2)19(22)12-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,8-14H2,1-2H3;(H,6,7)/t16-,17+,18-;/m0./s1.
What are the key properties of 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).