(1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid

C26H30N6O6 — CID 44535211

IUPAC(1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccnc5[nH]4)CC3)c2n1.O=C(O)C(=O)O
InChIInChI=1S/C24H28N6O2.C2H2O4/c1-32-22-5-4-20-23(29-22)19(6-10-25-20)21(31)15-30-11-7-17(8-12-30)27-14-18-13-16-3-2-9-26-24(16)28-18;3-1(4)2(5)6/h2-6,9-10,13,17,21,27,31H,7-8,11-12,14-15H2,1H3,(H,26,28);(H,3,4)(H,5,6)/t21-;/m0./s1
InChIKeyLMSSEGNPUNYNAU-BOXHHOBZSA-N
MW522.56 g/mol
LogP1.96
Rot. Bonds7

About (1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid

(1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid (PubChem CID 44535211) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is (1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid.

Molecular Properties

Compound Name(1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid
PubChem CID44535211
Molecular FormulaC26H30N6O6
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Name(1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccnc5[nH]4)CC3)c2n1.O=C(O)C(=O)O
InChIInChI=1S/C24H28N6O2.C2H2O4/c1-32-22-5-4-20-23(29-22)19(6-10-25-20)21(31)15-30-11-7-17(8-12-30)27-14-18-13-16-3-2-9-26-24(16)28-18;3-1(4)2(5)6/h2-6,9-10,13,17,21,27,31H,7-8,11-12,14-15H2,1H3,(H,26,28);(H,3,4)(H,5,6)/t21-;/m0./s1
InChIKeyLMSSEGNPUNYNAU-BOXHHOBZSA-N
XLogP1.96
TPSA173.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid?
The IUPAC name of (1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid (CID 44535211) is (1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid.
What is the SMILES notation for (1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid?
The canonical SMILES for (1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccnc5[nH]4)CC3)c2n1.O=C(O)C(=O)O.
What is the InChIKey of (1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid?
The InChIKey is LMSSEGNPUNYNAU-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H28N6O2.C2H2O4/c1-32-22-5-4-20-23(29-22)19(6-10-25-20)21(31)15-30-11-7-17(8-12-30)27-14-18-13-16-3-2-9-26-24(16)28-18;3-1(4)2(5)6/h2-6,9-10,13,17,21,27,31H,7-8,11-12,14-15H2,1H3,(H,26,28);(H,3,4)(H,5,6)/t21-;/m0./s1.
What are the key properties of (1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid?
(1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid has a molecular weight of 522.56 g/mol, XLogP of 1.96, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol;oxalic acid is sourced from PubChem (CID 44535211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).