1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one

C29H26N6O2 — CID 155223699

IUPAC1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(-c2cncc(-c3ccnc4[nH]c(C(O)NCc5ccncc5)cc34)c2)cc1
InChIInChI=1S/C29H26N6O2/c36-27-2-1-13-35(27)23-5-3-20(4-6-23)21-14-22(18-31-17-21)24-9-12-32-28-25(24)15-26(34-28)29(37)33-16-19-7-10-30-11-8-19/h3-12,14-15,17-18,29,33,37H,1-2,13,16H2,(H,32,34)
InChIKeyOEKMLPJFSRZESQ-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.59
Rot. Bonds7

About 1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one

1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one (PubChem CID 155223699) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one
PubChem CID155223699
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(-c2cncc(-c3ccnc4[nH]c(C(O)NCc5ccncc5)cc34)c2)cc1
InChIInChI=1S/C29H26N6O2/c36-27-2-1-13-35(27)23-5-3-20(4-6-23)21-14-22(18-31-17-21)24-9-12-32-28-25(24)15-26(34-28)29(37)33-16-19-7-10-30-11-8-19/h3-12,14-15,17-18,29,33,37H,1-2,13,16H2,(H,32,34)
InChIKeyOEKMLPJFSRZESQ-UHFFFAOYSA-N
XLogP4.59
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one (CID 155223699) is 1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(-c2cncc(-c3ccnc4[nH]c(C(O)NCc5ccncc5)cc34)c2)cc1.
What is the InChIKey of 1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one?
The InChIKey is OEKMLPJFSRZESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c36-27-2-1-13-35(27)23-5-3-20(4-6-23)21-14-22(18-31-17-21)24-9-12-32-28-25(24)15-26(34-28)29(37)33-16-19-7-10-30-11-8-19/h3-12,14-15,17-18,29,33,37H,1-2,13,16H2,(H,32,34).
What are the key properties of 1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one?
1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one has a molecular weight of 490.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-[hydroxy-(pyridin-4-ylmethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 155223699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).