(5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C44H55ClN8O6S — CID 166554608

IUPAC(5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CCN(CCCNC(=O)CCCCCNC(=O)Cn2nc3c(c2C(N)=O)C[C@H](C)CC3)CC1
InChIInChI=1S/C44H55ClN8O6S/c1-27-8-9-35-34(21-27)41(44(46)58)53(50-35)26-38(55)49-15-5-3-4-7-37(54)48-16-6-18-51-19-13-30(14-20-51)59-42-28(2)22-29(45)23-33(42)32-12-17-47-36-24-31(60-43(32)36)25-52-39(56)10-11-40(52)57/h12,17,22-24,27,30H,3-11,13-16,18-21,25-26H2,1-2H3,(H2,46,58)(H,48,54)(H,49,55)/t27-/m1/s1
InChIKeyFOBLRZRKMVAKQY-HHHXNRCGSA-N
MW859.49 g/mol
LogP5.72
Rot. Bonds18

About (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

(5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 166554608) has the molecular formula C44H55ClN8O6S and a molecular weight of 859.49 g/mol. Its IUPAC name is (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID166554608
Molecular FormulaC44H55ClN8O6S
Molecular Weight859.49 g/mol
Exact Mass858.37
IUPAC Name(5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CCN(CCCNC(=O)CCCCCNC(=O)Cn2nc3c(c2C(N)=O)C[C@H](C)CC3)CC1
InChIInChI=1S/C44H55ClN8O6S/c1-27-8-9-35-34(21-27)41(44(46)58)53(50-35)26-38(55)49-15-5-3-4-7-37(54)48-16-6-18-51-19-13-30(14-20-51)59-42-28(2)22-29(45)23-33(42)32-12-17-47-36-24-31(60-43(32)36)25-52-39(56)10-11-40(52)57/h12,17,22-24,27,30H,3-11,13-16,18-21,25-26H2,1-2H3,(H2,46,58)(H,48,54)(H,49,55)/t27-/m1/s1
InChIKeyFOBLRZRKMVAKQY-HHHXNRCGSA-N
XLogP5.72
TPSA181.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.49
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 166554608) is (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CCN(CCCNC(=O)CCCCCNC(=O)Cn2nc3c(c2C(N)=O)C[C@H](C)CC3)CC1.
What is the InChIKey of (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is FOBLRZRKMVAKQY-HHHXNRCGSA-N. The full InChI is InChI=1S/C44H55ClN8O6S/c1-27-8-9-35-34(21-27)41(44(46)58)53(50-35)26-38(55)49-15-5-3-4-7-37(54)48-16-6-18-51-19-13-30(14-20-51)59-42-28(2)22-29(45)23-33(42)32-12-17-47-36-24-31(60-43(32)36)25-52-39(56)10-11-40(52)57/h12,17,22-24,27,30H,3-11,13-16,18-21,25-26H2,1-2H3,(H2,46,58)(H,48,54)(H,49,55)/t27-/m1/s1.
What are the key properties of (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 859.49 g/mol, XLogP of 5.72, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[2-[[6-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 166554608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).