(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C24H32F6N2O5 — CID 155828508

IUPAC(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCO[C@H]1CCN(CCc2ccccc2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O.2C2HF3O2/c1-23-20-10-12-22(11-9-16-5-3-2-4-6-16)19-15-21(14-18(19)20)13-17-7-8-17;2*3-2(4,5)1(6)7/h2-6,17-20H,7-15H2,1H3;2*(H,6,7)/t18-,19+,20-;;/m0../s1
InChIKeyDUYAHUOZGCFFJI-XNPILMQJSA-N
MW542.52 g/mol
LogP3.93
Rot. Bonds6

About (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828508) has the molecular formula C24H32F6N2O5 and a molecular weight of 542.52 g/mol. Its IUPAC name is (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828508
Molecular FormulaC24H32F6N2O5
Molecular Weight542.52 g/mol
Exact Mass542.22
IUPAC Name(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCO[C@H]1CCN(CCc2ccccc2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O.2C2HF3O2/c1-23-20-10-12-22(11-9-16-5-3-2-4-6-16)19-15-21(14-18(19)20)13-17-7-8-17;2*3-2(4,5)1(6)7/h2-6,17-20H,7-15H2,1H3;2*(H,6,7)/t18-,19+,20-;;/m0../s1
InChIKeyDUYAHUOZGCFFJI-XNPILMQJSA-N
XLogP3.93
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155828508) is (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is CO[C@H]1CCN(CCc2ccccc2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DUYAHUOZGCFFJI-XNPILMQJSA-N. The full InChI is InChI=1S/C20H30N2O.2C2HF3O2/c1-23-20-10-12-22(11-9-16-5-3-2-4-6-16)19-15-21(14-18(19)20)13-17-7-8-17;2*3-2(4,5)1(6)7/h2-6,17-20H,7-15H2,1H3;2*(H,6,7)/t18-,19+,20-;;/m0../s1.
What are the key properties of (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-1-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).