2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C41H42N8O5S — CID 129302120

IUPAC2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc4[nH]ncc4c3)CC1)C(Cc1cc3c(nc1N1CCC(Oc4ccc5c(c4)CS(=O)C5)CC1)CNC3=O)NC2=O
InChIInChI=1S/C41H42N8O5S/c1-23-14-33-37(46-38(23)48-10-6-28(7-11-48)54-31-4-5-34-26(15-31)19-43-47-34)35(45-41(33)51)18-25-17-32-36(20-42-40(32)50)44-39(25)49-12-8-29(9-13-49)53-30-3-2-24-21-55(52)22-27(24)16-30/h2-5,14-17,19,28-29,35H,6-13,18,20-22H2,1H3,(H,42,50)(H,43,47)(H,45,51)
InChIKeyLPBIQCBSILJQSX-UHFFFAOYSA-N
MW758.91 g/mol
LogP4.79
Rot. Bonds8

About 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 129302120) has the molecular formula C41H42N8O5S and a molecular weight of 758.91 g/mol. Its IUPAC name is 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID129302120
Molecular FormulaC41H42N8O5S
Molecular Weight758.91 g/mol
Exact Mass758.30
IUPAC Name2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc4[nH]ncc4c3)CC1)C(Cc1cc3c(nc1N1CCC(Oc4ccc5c(c4)CS(=O)C5)CC1)CNC3=O)NC2=O
InChIInChI=1S/C41H42N8O5S/c1-23-14-33-37(46-38(23)48-10-6-28(7-11-48)54-31-4-5-34-26(15-31)19-43-47-34)35(45-41(33)51)18-25-17-32-36(20-42-40(32)50)44-39(25)49-12-8-29(9-13-49)53-30-3-2-24-21-55(52)22-27(24)16-30/h2-5,14-17,19,28-29,35H,6-13,18,20-22H2,1H3,(H,42,50)(H,43,47)(H,45,51)
InChIKeyLPBIQCBSILJQSX-UHFFFAOYSA-N
XLogP4.79
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.91
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 129302120) is 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is Cc1cc2c(nc1N1CCC(Oc3ccc4[nH]ncc4c3)CC1)C(Cc1cc3c(nc1N1CCC(Oc4ccc5c(c4)CS(=O)C5)CC1)CNC3=O)NC2=O.
What is the InChIKey of 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is LPBIQCBSILJQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O5S/c1-23-14-33-37(46-38(23)48-10-6-28(7-11-48)54-31-4-5-34-26(15-31)19-43-47-34)35(45-41(33)51)18-25-17-32-36(20-42-40(32)50)44-39(25)49-12-8-29(9-13-49)53-30-3-2-24-21-55(52)22-27(24)16-30/h2-5,14-17,19,28-29,35H,6-13,18,20-22H2,1H3,(H,42,50)(H,43,47)(H,45,51).
What are the key properties of 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 758.91 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-7-[[5-oxo-2-[4-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129302120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).