2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one

C44H52N6O2 — CID 156538865

IUPAC2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CNC3CCN(c4ccc5c(n4)CN(C4CCCNC4)C5=O)C3)CC2)cc1)c1ccccc1
InChIInChI=1S/C44H52N6O2/c1-2-39(32-7-4-3-5-8-32)43(34-12-16-38(51)17-13-34)33-10-14-36(15-11-33)48-24-20-31(21-25-48)27-46-35-22-26-49(29-35)42-19-18-40-41(47-42)30-50(44(40)52)37-9-6-23-45-28-37/h3-5,7-8,10-19,31,35,37,45-46,51H,2,6,9,20-30H2,1H3/b43-39+
InChIKeyFDKPFYPZHUJDNS-SYSTYOMDSA-N
MW696.94 g/mol
LogP6.95
Rot. Bonds10

About 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one

2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 156538865) has the molecular formula C44H52N6O2 and a molecular weight of 696.94 g/mol. Its IUPAC name is 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID156538865
Molecular FormulaC44H52N6O2
Molecular Weight696.94 g/mol
Exact Mass696.42
IUPAC Name2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CNC3CCN(c4ccc5c(n4)CN(C4CCCNC4)C5=O)C3)CC2)cc1)c1ccccc1
InChIInChI=1S/C44H52N6O2/c1-2-39(32-7-4-3-5-8-32)43(34-12-16-38(51)17-13-34)33-10-14-36(15-11-33)48-24-20-31(21-25-48)27-46-35-22-26-49(29-35)42-19-18-40-41(47-42)30-50(44(40)52)37-9-6-23-45-28-37/h3-5,7-8,10-19,31,35,37,45-46,51H,2,6,9,20-30H2,1H3/b43-39+
InChIKeyFDKPFYPZHUJDNS-SYSTYOMDSA-N
XLogP6.95
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 156538865) is 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one is CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CNC3CCN(c4ccc5c(n4)CN(C4CCCNC4)C5=O)C3)CC2)cc1)c1ccccc1.
What is the InChIKey of 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FDKPFYPZHUJDNS-SYSTYOMDSA-N. The full InChI is InChI=1S/C44H52N6O2/c1-2-39(32-7-4-3-5-8-32)43(34-12-16-38(51)17-13-34)33-10-14-36(15-11-33)48-24-20-31(21-25-48)27-46-35-22-26-49(29-35)42-19-18-40-41(47-42)30-50(44(40)52)37-9-6-23-45-28-37/h3-5,7-8,10-19,31,35,37,45-46,51H,2,6,9,20-30H2,1H3/b43-39+.
What are the key properties of 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 696.94 g/mol, XLogP of 6.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-6-piperidin-3-yl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 156538865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).