(3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid

C23H30F3N3O5 — CID 155853141

IUPAC(3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)[C@]2(CC[C@@H]3CN(Cc4ccc(OC)cc4)C[C@@H]32)N=C1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O3.C2HF3O2/c1-15-22-21(20(25)24(15)10-11-26-2)9-8-17-13-23(14-19(17)21)12-16-4-6-18(27-3)7-5-16;3-2(4,5)1(6)7/h4-7,17,19H,8-14H2,1-3H3;(H,6,7)/t17-,19+,21-;/m1./s1
InChIKeyIWZZAXUVFIFNTH-BTJQFGSRSA-N
MW485.50 g/mol
LogP2.82
Rot. Bonds6

About (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid

(3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid (PubChem CID 155853141) has the molecular formula C23H30F3N3O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
PubChem CID155853141
Molecular FormulaC23H30F3N3O5
Molecular Weight485.50 g/mol
Exact Mass485.21
IUPAC Name(3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)[C@]2(CC[C@@H]3CN(Cc4ccc(OC)cc4)C[C@@H]32)N=C1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O3.C2HF3O2/c1-15-22-21(20(25)24(15)10-11-26-2)9-8-17-13-23(14-19(17)21)12-16-4-6-18(27-3)7-5-16;3-2(4,5)1(6)7/h4-7,17,19H,8-14H2,1-3H3;(H,6,7)/t17-,19+,21-;/m1./s1
InChIKeyIWZZAXUVFIFNTH-BTJQFGSRSA-N
XLogP2.82
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid (CID 155853141) is (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)[C@]2(CC[C@@H]3CN(Cc4ccc(OC)cc4)C[C@@H]32)N=C1C.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
The InChIKey is IWZZAXUVFIFNTH-BTJQFGSRSA-N. The full InChI is InChI=1S/C21H29N3O3.C2HF3O2/c1-15-22-21(20(25)24(15)10-11-26-2)9-8-17-13-23(14-19(17)21)12-16-4-6-18(27-3)7-5-16;3-2(4,5)1(6)7/h4-7,17,19H,8-14H2,1-3H3;(H,6,7)/t17-,19+,21-;/m1./s1.
What are the key properties of (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
(3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid has a molecular weight of 485.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-3'-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).