(3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H34N4O8 — CID 171670095

IUPAC(3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3nc4ccccc4n3C)C[C@H]21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H26N4O.C6H8O7/c1-15-6-5-11-23-21(15)22(27)10-9-16-12-26(13-17(16)22)14-20-24-18-7-3-4-8-19(18)25(20)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11,16-17,27H,9-10,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,17+,22-;/m0./s1
InChIKeyLICAURLACAIDMK-CKEYOJPBSA-N
MW554.60 g/mol
LogP1.76
Rot. Bonds8

About (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

(3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670095) has the molecular formula C28H34N4O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670095
Molecular FormulaC28H34N4O8
Molecular Weight554.60 g/mol
Exact Mass554.24
IUPAC Name(3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3nc4ccccc4n3C)C[C@H]21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H26N4O.C6H8O7/c1-15-6-5-11-23-21(15)22(27)10-9-16-12-26(13-17(16)22)14-20-24-18-7-3-4-8-19(18)25(20)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11,16-17,27H,9-10,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,17+,22-;/m0./s1
InChIKeyLICAURLACAIDMK-CKEYOJPBSA-N
XLogP1.76
TPSA186.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

(3aS,4S,6aR)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670100
(3aS,4S,6aR)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670099
(3aS,4S,6aR)-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670116
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670106
(3aS,4S,6aR)-2-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92562406
1-methyl-2-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzimidazole
CID 125023444
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124590860
2-[[(3S,4R)-4-fluoro-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
CID 75410623
N-[(3R,4R)-3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 70753150
1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid
CID 171780051
(5S)-5-methyl-5-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 95780966

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670095) is (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3nc4ccccc4n3C)C[C@H]21.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is LICAURLACAIDMK-CKEYOJPBSA-N. The full InChI is InChI=1S/C22H26N4O.C6H8O7/c1-15-6-5-11-23-21(15)22(27)10-9-16-12-26(13-17(16)22)14-20-24-18-7-3-4-8-19(18)25(20)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11,16-17,27H,9-10,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,17+,22-;/m0./s1.
What are the key properties of (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
(3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 554.60 g/mol, XLogP of 1.76, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2-[(1-methylbenzimidazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).