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

C28H31N5O6 — CID 44535123

IUPAC(1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5cn4)CC3)c2n1.O=C(O)C(=O)O
InChIInChI=1S/C26H29N5O2.C2H2O4/c1-33-25-7-6-23-26(30-25)22(8-11-27-23)24(32)17-31-12-9-20(10-13-31)29-16-21-14-18-4-2-3-5-19(18)15-28-21;3-1(4)2(5)6/h2-8,11,14-15,20,24,29,32H,9-10,12-13,16-17H2,1H3;(H,3,4)(H,5,6)/t24-;/m0./s1
InChIKeyHGYGKNGRKUYZLF-JIDHJSLPSA-N
MW533.59 g/mol
LogP2.63
Rot. Bonds7

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

(1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid (PubChem CID 44535123) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is (1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid.

Molecular Properties

Compound Name(1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid
PubChem CID44535123
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name(1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5cn4)CC3)c2n1.O=C(O)C(=O)O
InChIInChI=1S/C26H29N5O2.C2H2O4/c1-33-25-7-6-23-26(30-25)22(8-11-27-23)24(32)17-31-12-9-20(10-13-31)29-16-21-14-18-4-2-3-5-19(18)15-28-21;3-1(4)2(5)6/h2-8,11,14-15,20,24,29,32H,9-10,12-13,16-17H2,1H3;(H,3,4)(H,5,6)/t24-;/m0./s1
InChIKeyHGYGKNGRKUYZLF-JIDHJSLPSA-N
XLogP2.63
TPSA158.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 52.63
H-Bond Donors ≤ 54
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)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid?
The IUPAC name of (1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid (CID 44535123) is (1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid.
What is the SMILES notation for (1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid?
The canonical SMILES for (1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5cn4)CC3)c2n1.O=C(O)C(=O)O.
What is the InChIKey of (1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid?
The InChIKey is HGYGKNGRKUYZLF-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H29N5O2.C2H2O4/c1-33-25-7-6-23-26(30-25)22(8-11-27-23)24(32)17-31-12-9-20(10-13-31)29-16-21-14-18-4-2-3-5-19(18)15-28-21;3-1(4)2(5)6/h2-8,11,14-15,20,24,29,32H,9-10,12-13,16-17H2,1H3;(H,3,4)(H,5,6)/t24-;/m0./s1.
What are the key properties of (1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid?
(1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid has a molecular weight of 533.59 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(isoquinolin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol;oxalic acid is sourced from PubChem (CID 44535123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).