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

C28H32N6O3 — CID 135145506

IUPACN-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCC5CCOCC5)c(N5CCOCC5)c4c3)c2c1
InChIInChI=1S/C28H32N6O3/c1-29-28(35)20-13-21-23(16-33-27(21)32-15-20)19-2-3-24-22(12-19)26(34-6-10-37-11-7-34)25(17-31-24)30-14-18-4-8-36-9-5-18/h2-3,12-13,15-18,30H,4-11,14H2,1H3,(H,29,35)(H,32,33)
InChIKeyDQLFKIRERQCHLL-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.81
Rot. Bonds6

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

N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145506) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135145506
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC NameN-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCC5CCOCC5)c(N5CCOCC5)c4c3)c2c1
InChIInChI=1S/C28H32N6O3/c1-29-28(35)20-13-21-23(16-33-27(21)32-15-20)19-2-3-24-22(12-19)26(34-6-10-37-11-7-34)25(17-31-24)30-14-18-4-8-36-9-5-18/h2-3,12-13,15-18,30H,4-11,14H2,1H3,(H,29,35)(H,32,33)
InChIKeyDQLFKIRERQCHLL-UHFFFAOYSA-N
XLogP3.81
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145506) is N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCC5CCOCC5)c(N5CCOCC5)c4c3)c2c1.
What is the InChIKey of N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is DQLFKIRERQCHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-29-28(35)20-13-21-23(16-33-27(21)32-15-20)19-2-3-24-22(12-19)26(34-6-10-37-11-7-34)25(17-31-24)30-14-18-4-8-36-9-5-18/h2-3,12-13,15-18,30H,4-11,14H2,1H3,(H,29,35)(H,32,33).
What are the key properties of N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).