3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C29H28N6O2 — CID 135145468

IUPAC3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cnc2[nH]cc(-c3ccc4ncc(NCC5CCOCC5)cc4c3)c2c1
InChIInChI=1S/C29H28N6O2/c36-29(35-15-20-2-1-7-30-13-20)23-12-25-26(18-34-28(25)33-16-23)21-3-4-27-22(10-21)11-24(17-32-27)31-14-19-5-8-37-9-6-19/h1-4,7,10-13,16-19,31H,5-6,8-9,14-15H2,(H,33,34)(H,35,36)
InChIKeyWTZMAWLFZDCCGZ-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.94
Rot. Bonds7

About 3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145468) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135145468
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cnc2[nH]cc(-c3ccc4ncc(NCC5CCOCC5)cc4c3)c2c1
InChIInChI=1S/C29H28N6O2/c36-29(35-15-20-2-1-7-30-13-20)23-12-25-26(18-34-28(25)33-16-23)21-3-4-27-22(10-21)11-24(17-32-27)31-14-19-5-8-37-9-6-19/h1-4,7,10-13,16-19,31H,5-6,8-9,14-15H2,(H,33,34)(H,35,36)
InChIKeyWTZMAWLFZDCCGZ-UHFFFAOYSA-N
XLogP4.94
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145468) is 3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is O=C(NCc1cccnc1)c1cnc2[nH]cc(-c3ccc4ncc(NCC5CCOCC5)cc4c3)c2c1.
What is the InChIKey of 3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is WTZMAWLFZDCCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c36-29(35-15-20-2-1-7-30-13-20)23-12-25-26(18-34-28(25)33-16-23)21-3-4-27-22(10-21)11-24(17-32-27)31-14-19-5-8-37-9-6-19/h1-4,7,10-13,16-19,31H,5-6,8-9,14-15H2,(H,33,34)(H,35,36).
What are the key properties of 3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).