(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

C33H37FN2O9 — CID 171670099

IUPAC(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
SMILESCc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3cccc(OCc4ccc(F)cc4)c3)C[C@H]21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H29FN2O2.C6H8O7/c1-19-4-3-13-29-26(19)27(31)12-11-22-16-30(17-25(22)27)15-21-5-2-6-24(14-21)32-18-20-7-9-23(28)10-8-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-10,13-14,22,25,31H,11-12,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25+,27-;/m0./s1
InChIKeyRLDDSZHNNIBBTO-CVULENJNSA-N
MW624.66 g/mol
LogP3.59
Rot. Bonds11

About (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

(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 (PubChem CID 171670099) has the molecular formula C33H37FN2O9 and a molecular weight of 624.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171670099
Molecular FormulaC33H37FN2O9
Molecular Weight624.66 g/mol
Exact Mass624.25
IUPAC Name(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
SMILESCc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3cccc(OCc4ccc(F)cc4)c3)C[C@H]21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H29FN2O2.C6H8O7/c1-19-4-3-13-29-26(19)27(31)12-11-22-16-30(17-25(22)27)15-21-5-2-6-24(14-21)32-18-20-7-9-23(28)10-8-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-10,13-14,22,25,31H,11-12,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25+,27-;/m0./s1
InChIKeyRLDDSZHNNIBBTO-CVULENJNSA-N
XLogP3.59
TPSA177.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.66
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 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-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
2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46958143
(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
(3aR,4R,6aS)-2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95854931
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46953551
4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961088
(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 124798596
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92598050
4-(4-fluorophenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961090
8-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 46977039
(3aR,4R,6aS)-4-(5-methyl-2-pyridinyl)-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559202

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccnc1[C@]1(O)CC[C@H]2CN(Cc3cccc(OCc4ccc(F)cc4)c3)C[C@H]21.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is RLDDSZHNNIBBTO-CVULENJNSA-N. The full InChI is InChI=1S/C27H29FN2O2.C6H8O7/c1-19-4-3-13-29-26(19)27(31)12-11-22-16-30(17-25(22)27)15-21-5-2-6-24(14-21)32-18-20-7-9-23(28)10-8-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-10,13-14,22,25,31H,11-12,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25+,27-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 624.66 g/mol, XLogP of 3.59, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171670099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).