tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate

C57H65Cl2N5O9S2 — CID 158339068

IUPACtert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CCCC5C4=O)sc23)c1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(Cl)cc(-c2ccnc3cc(CO)sc23)c1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H36ClN3O5S.C25H29ClN2O4S/c1-18-14-19(33)15-25(27(18)40-20-9-12-35(13-10-20)31(39)41-32(2,3)4)22-8-11-34-26-16-21(42-28(22)26)17-36-29(37)23-6-5-7-24(23)30(36)38;1-15-11-16(26)12-20(19-5-8-27-21-13-18(14-29)33-23(19)21)22(15)31-17-6-9-28(10-7-17)24(30)32-25(2,3)4/h8,11,14-16,20,23-24H,5-7,9-10,12-13,17H2,1-4H3;5,8,11-13,17,29H,6-7,9-10,14H2,1-4H3
InChIKeyGQYBFIKLOKWVAU-UHFFFAOYSA-N
MW1099.21 g/mol
LogP13.18
Rot. Bonds9

About tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate (PubChem CID 158339068) has the molecular formula C57H65Cl2N5O9S2 and a molecular weight of 1099.21 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate
PubChem CID158339068
Molecular FormulaC57H65Cl2N5O9S2
Molecular Weight1099.21 g/mol
Exact Mass1097.36
IUPAC Nametert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CCCC5C4=O)sc23)c1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(Cl)cc(-c2ccnc3cc(CO)sc23)c1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H36ClN3O5S.C25H29ClN2O4S/c1-18-14-19(33)15-25(27(18)40-20-9-12-35(13-10-20)31(39)41-32(2,3)4)22-8-11-34-26-16-21(42-28(22)26)17-36-29(37)23-6-5-7-24(23)30(36)38;1-15-11-16(26)12-20(19-5-8-27-21-13-18(14-29)33-23(19)21)22(15)31-17-6-9-28(10-7-17)24(30)32-25(2,3)4/h8,11,14-16,20,23-24H,5-7,9-10,12-13,17H2,1-4H3;5,8,11-13,17,29H,6-7,9-10,14H2,1-4H3
InChIKeyGQYBFIKLOKWVAU-UHFFFAOYSA-N
XLogP13.18
TPSA160.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.21
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate (CID 158339068) is tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CCCC5C4=O)sc23)c1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(Cl)cc(-c2ccnc3cc(CO)sc23)c1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate?
The InChIKey is GQYBFIKLOKWVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O5S.C25H29ClN2O4S/c1-18-14-19(33)15-25(27(18)40-20-9-12-35(13-10-20)31(39)41-32(2,3)4)22-8-11-34-26-16-21(42-28(22)26)17-36-29(37)23-6-5-7-24(23)30(36)38;1-15-11-16(26)12-20(19-5-8-27-21-13-18(14-29)33-23(19)21)22(15)31-17-6-9-28(10-7-17)24(30)32-25(2,3)4/h8,11,14-16,20,23-24H,5-7,9-10,12-13,17H2,1-4H3;5,8,11-13,17,29H,6-7,9-10,14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate has a molecular weight of 1099.21 g/mol, XLogP of 13.18, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-2-[2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 158339068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).