1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid

C22H27FN4O4 — CID 69047290

IUPAC1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]c(=O)n(C3CCN(CC(=O)N4CC5CCCC5C4)CC3)c2cc1F
InChIInChI=1S/C22H27FN4O4/c23-17-9-19-18(8-16(17)21(29)30)24-22(31)27(19)15-4-6-25(7-5-15)12-20(28)26-10-13-2-1-3-14(13)11-26/h8-9,13-15H,1-7,10-12H2,(H,24,31)(H,29,30)
InChIKeyZRXSNYAZXSMXHJ-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.06
Rot. Bonds4

About 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid

1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid (PubChem CID 69047290) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid
PubChem CID69047290
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Name1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]c(=O)n(C3CCN(CC(=O)N4CC5CCCC5C4)CC3)c2cc1F
InChIInChI=1S/C22H27FN4O4/c23-17-9-19-18(8-16(17)21(29)30)24-22(31)27(19)15-4-6-25(7-5-15)12-20(28)26-10-13-2-1-3-14(13)11-26/h8-9,13-15H,1-7,10-12H2,(H,24,31)(H,29,30)
InChIKeyZRXSNYAZXSMXHJ-UHFFFAOYSA-N
XLogP2.06
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide
CID 69273824
ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
CID 69045210
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
1-[1-(2-cyclohexyl-2-hydroxyethyl)piperidin-4-yl]-6-fluoro-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 69276030
3-cyclopropyl-5,6-difluoro-1H-benzimidazol-2-one
CID 66693552
3-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46557771
3-[1-[2-(4-aminopiperidin-1-yl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968221
3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 56810285
5,6-dichloro-3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 130431384
1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carbonitrile
CID 69046598
3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one
CID 69270248
N-methyl-2-oxo-1-[1-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 69044726

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid (CID 69047290) is 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid is O=C(O)c1cc2[nH]c(=O)n(C3CCN(CC(=O)N4CC5CCCC5C4)CC3)c2cc1F.
What is the InChIKey of 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid?
The InChIKey is ZRXSNYAZXSMXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c23-17-9-19-18(8-16(17)21(29)30)24-22(31)27(19)15-4-6-25(7-5-15)12-20(28)26-10-13-2-1-3-14(13)11-26/h8-9,13-15H,1-7,10-12H2,(H,24,31)(H,29,30).
What are the key properties of 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid?
1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid has a molecular weight of 430.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 69047290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).