sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide

C78H101Cl3F2N11NaO11 — CID 163755134

IUPACsodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide
SMILESCCOC(=O)c1nn(CCC2(O)CCN(c3cccc(Cl)c3C)CC2)c2c1[C@@H]1C[C@@H]1C2.Cc1c(Cl)cccc1N1CCC(O)(CCn2nc(C(=O)N3CC[C@H](O)[C@H](F)C3)c3c2C[C@H]2C[C@@H]32)CC1.Cc1c(Cl)cccc1N1CCC(O)(CCn2nc(C(=O)O)c3c2C[C@H]2C[C@@H]32)CC1.O[C@H]1CCNC[C@H]1F.[Na+].[OH-]
InChIInChI=1S/C27H34ClFN4O3.C24H30ClN3O3.C22H26ClN3O3.C5H10FNO.Na.H2O/c1-16-19(28)3-2-4-21(16)31-10-6-27(36,7-11-31)8-12-33-22-14-17-13-18(17)24(22)25(30-33)26(35)32-9-5-23(34)20(29)15-32;1-3-31-23(29)22-21-17-13-16(17)14-20(21)28(26-22)12-9-24(30)7-10-27(11-8-24)19-6-4-5-18(25)15(19)2;1-13-16(23)3-2-4-17(13)25-8-5-22(29,6-9-25)7-10-26-18-12-14-11-15(14)19(18)20(24-26)21(27)28;6-4-3-7-2-1-5(4)8;;/h2-4,17-18,20,23,34,36H,5-15H2,1H3;4-6,16-17,30H,3,7-14H2,1-2H3;2-4,14-15,29H,5-12H2,1H3,(H,27,28);4-5,7-8H,1-3H2;;1H2/q;;;;+1;/p-1/t17-,18-,20-,23+;16-,17-;14-,15-;4-,5+;;/m1111../s1
InChIKeyLTKROHNQWMEFIQ-BAGFXVANSA-M
MW1536.08 g/mol
LogP7.70
Rot. Bonds16

About sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide

sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide (PubChem CID 163755134) has the molecular formula C78H101Cl3F2N11NaO11 and a molecular weight of 1536.08 g/mol. Its IUPAC name is sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide.

Molecular Properties

Compound Namesodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide
PubChem CID163755134
Molecular FormulaC78H101Cl3F2N11NaO11
Molecular Weight1536.08 g/mol
Exact Mass1533.66
IUPAC Namesodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide
SMILESCCOC(=O)c1nn(CCC2(O)CCN(c3cccc(Cl)c3C)CC2)c2c1[C@@H]1C[C@@H]1C2.Cc1c(Cl)cccc1N1CCC(O)(CCn2nc(C(=O)N3CC[C@H](O)[C@H](F)C3)c3c2C[C@H]2C[C@@H]32)CC1.Cc1c(Cl)cccc1N1CCC(O)(CCn2nc(C(=O)O)c3c2C[C@H]2C[C@@H]32)CC1.O[C@H]1CCNC[C@H]1F.[Na+].[OH-]
InChIInChI=1S/C27H34ClFN4O3.C24H30ClN3O3.C22H26ClN3O3.C5H10FNO.Na.H2O/c1-16-19(28)3-2-4-21(16)31-10-6-27(36,7-11-31)8-12-33-22-14-17-13-18(17)24(22)25(30-33)26(35)32-9-5-23(34)20(29)15-32;1-3-31-23(29)22-21-17-13-16(17)14-20(21)28(26-22)12-9-24(30)7-10-27(11-8-24)19-6-4-5-18(25)15(19)2;1-13-16(23)3-2-4-17(13)25-8-5-22(29,6-9-25)7-10-26-18-12-14-11-15(14)19(18)20(24-26)21(27)28;6-4-3-7-2-1-5(4)8;;/h2-4,17-18,20,23,34,36H,5-15H2,1H3;4-6,16-17,30H,3,7-14H2,1-2H3;2-4,14-15,29H,5-12H2,1H3,(H,27,28);4-5,7-8H,1-3H2;;1H2/q;;;;+1;/p-1/t17-,18-,20-,23+;16-,17-;14-,15-;4-,5+;;/m1111../s1
InChIKeyLTKROHNQWMEFIQ-BAGFXVANSA-M
XLogP7.70
TPSA290.27 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001536.08
LogP ≤ 57.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide?
The IUPAC name of sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide (CID 163755134) is sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide.
What is the SMILES notation for sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide?
The canonical SMILES for sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide is CCOC(=O)c1nn(CCC2(O)CCN(c3cccc(Cl)c3C)CC2)c2c1[C@@H]1C[C@@H]1C2.Cc1c(Cl)cccc1N1CCC(O)(CCn2nc(C(=O)N3CC[C@H](O)[C@H](F)C3)c3c2C[C@H]2C[C@@H]32)CC1.Cc1c(Cl)cccc1N1CCC(O)(CCn2nc(C(=O)O)c3c2C[C@H]2C[C@@H]32)CC1.O[C@H]1CCNC[C@H]1F.[Na+].[OH-].
What is the InChIKey of sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide?
The InChIKey is LTKROHNQWMEFIQ-BAGFXVANSA-M. The full InChI is InChI=1S/C27H34ClFN4O3.C24H30ClN3O3.C22H26ClN3O3.C5H10FNO.Na.H2O/c1-16-19(28)3-2-4-21(16)31-10-6-27(36,7-11-31)8-12-33-22-14-17-13-18(17)24(22)25(30-33)26(35)32-9-5-23(34)20(29)15-32;1-3-31-23(29)22-21-17-13-16(17)14-20(21)28(26-22)12-9-24(30)7-10-27(11-8-24)19-6-4-5-18(25)15(19)2;1-13-16(23)3-2-4-17(13)25-8-5-22(29,6-9-25)7-10-26-18-12-14-11-15(14)19(18)20(24-26)21(27)28;6-4-3-7-2-1-5(4)8;;/h2-4,17-18,20,23,34,36H,5-15H2,1H3;4-6,16-17,30H,3,7-14H2,1-2H3;2-4,14-15,29H,5-12H2,1H3,(H,27,28);4-5,7-8H,1-3H2;;1H2/q;;;;+1;/p-1/t17-,18-,20-,23+;16-,17-;14-,15-;4-,5+;;/m1111../s1.
What are the key properties of sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide?
sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide has a molecular weight of 1536.08 g/mol, XLogP of 7.70, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid;[(2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methanone;ethyl (2R,4R)-7-[2-[1-(3-chloro-2-methylphenyl)-4-hydroxypiperidin-4-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate;(3R,4S)-3-fluoropiperidin-4-ol;hydroxide is sourced from PubChem (CID 163755134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).