sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde

C75H85ClF3N12NaO11 — CID 157343976

IUPACsodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc3cccc(-c4cc5c([nH]4)CCNC5=O)c3n2)C1.O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.O=C1NCCc2[nH]c(-c3cccc4ccc(O[C@H]5CCCNC5)nc34)cc21.O=CC(F)(F)F.[H-].[Na+]
InChIInChI=1S/C26H30N4O4.C21H22N4O2.C16H12ClN3O.C10H19NO3.C2HF3O.Na.H/c1-26(2,3)34-25(32)30-13-5-7-17(15-30)33-22-10-9-16-6-4-8-18(23(16)29-22)21-14-19-20(28-21)11-12-27-24(19)31;26-21-16-11-18(24-17(16)8-10-23-21)15-5-1-3-13-6-7-19(25-20(13)15)27-14-4-2-9-22-12-14;17-14-5-4-9-2-1-3-10(15(9)20-14)13-8-11-12(19-13)6-7-18-16(11)21;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;3-2(4,5)1-6;;/h4,6,8-10,14,17,28H,5,7,11-13,15H2,1-3H3,(H,27,31);1,3,5-7,11,14,22,24H,2,4,8-10,12H2,(H,23,26);1-5,8,19H,6-7H2,(H,18,21);8,12H,4-7H2,1-3H3;1H;;/q;;;;;+1;-1/t17-;14-;;8-;;;/m00.0.../s1
InChIKeyRLCXPUNDNLJMEY-GGPOXFNJSA-N
MW1446.01 g/mol
LogP9.35
Rot. Bonds7

About sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde

sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde (PubChem CID 157343976) has the molecular formula C75H85ClF3N12NaO11 and a molecular weight of 1446.01 g/mol. Its IUPAC name is sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Namesodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
PubChem CID157343976
Molecular FormulaC75H85ClF3N12NaO11
Molecular Weight1446.01 g/mol
Exact Mass1444.60
IUPAC Namesodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc3cccc(-c4cc5c([nH]4)CCNC5=O)c3n2)C1.O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.O=C1NCCc2[nH]c(-c3cccc4ccc(O[C@H]5CCCNC5)nc34)cc21.O=CC(F)(F)F.[H-].[Na+]
InChIInChI=1S/C26H30N4O4.C21H22N4O2.C16H12ClN3O.C10H19NO3.C2HF3O.Na.H/c1-26(2,3)34-25(32)30-13-5-7-17(15-30)33-22-10-9-16-6-4-8-18(23(16)29-22)21-14-19-20(28-21)11-12-27-24(19)31;26-21-16-11-18(24-17(16)8-10-23-21)15-5-1-3-13-6-7-19(25-20(13)15)27-14-4-2-9-22-12-14;17-14-5-4-9-2-1-3-10(15(9)20-14)13-8-11-12(19-13)6-7-18-16(11)21;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;3-2(4,5)1-6;;/h4,6,8-10,14,17,28H,5,7,11-13,15H2,1-3H3,(H,27,31);1,3,5-7,11,14,22,24H,2,4,8-10,12H2,(H,23,26);1-5,8,19H,6-7H2,(H,18,21);8,12H,4-7H2,1-3H3;1H;;/q;;;;;+1;-1/t17-;14-;;8-;;;/m00.0.../s1
InChIKeyRLCXPUNDNLJMEY-GGPOXFNJSA-N
XLogP9.35
TPSA300.21 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001446.01
LogP ≤ 59.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde (CID 157343976) is sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC[C@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc3cccc(-c4cc5c([nH]4)CCNC5=O)c3n2)C1.O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.O=C1NCCc2[nH]c(-c3cccc4ccc(O[C@H]5CCCNC5)nc34)cc21.O=CC(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is RLCXPUNDNLJMEY-GGPOXFNJSA-N. The full InChI is InChI=1S/C26H30N4O4.C21H22N4O2.C16H12ClN3O.C10H19NO3.C2HF3O.Na.H/c1-26(2,3)34-25(32)30-13-5-7-17(15-30)33-22-10-9-16-6-4-8-18(23(16)29-22)21-14-19-20(28-21)11-12-27-24(19)31;26-21-16-11-18(24-17(16)8-10-23-21)15-5-1-3-13-6-7-19(25-20(13)15)27-14-4-2-9-22-12-14;17-14-5-4-9-2-1-3-10(15(9)20-14)13-8-11-12(19-13)6-7-18-16(11)21;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;3-2(4,5)1-6;;/h4,6,8-10,14,17,28H,5,7,11-13,15H2,1-3H3,(H,27,31);1,3,5-7,11,14,22,24H,2,4,8-10,12H2,(H,23,26);1-5,8,19H,6-7H2,(H,18,21);8,12H,4-7H2,1-3H3;1H;;/q;;;;;+1;-1/t17-;14-;;8-;;;/m00.0.../s1.
What are the key properties of sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?
sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1446.01 g/mol, XLogP of 9.35, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-[8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinolin-2-yl]oxypiperidine-1-carboxylate;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-[(3S)-piperidin-3-yl]oxyquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157343976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).