(1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid

C28H31N3O6S — CID 44535077

IUPAC(1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5s4)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H29N3O2S.C2H2O4/c1-31-20-6-7-24-23(15-20)22(8-11-27-24)25(30)17-29-12-9-19(10-13-29)28-16-21-14-18-4-2-3-5-26(18)32-21;3-1(4)2(5)6/h2-8,11,14-15,19,25,28,30H,9-10,12-13,16-17H2,1H3;(H,3,4)(H,5,6)/t25-;/m0./s1
InChIKeyCMBWOFUJNGMDBQ-UQIIZPHYSA-N
MW537.64 g/mol
LogP3.90
Rot. Bonds7

About (1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid

(1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid (PubChem CID 44535077) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is (1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid.

Molecular Properties

Compound Name(1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
PubChem CID44535077
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name(1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5s4)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H29N3O2S.C2H2O4/c1-31-20-6-7-24-23(15-20)22(8-11-27-24)25(30)17-29-12-9-19(10-13-29)28-16-21-14-18-4-2-3-5-26(18)32-21;3-1(4)2(5)6/h2-8,11,14-15,19,25,28,30H,9-10,12-13,16-17H2,1H3;(H,3,4)(H,5,6)/t25-;/m0./s1
InChIKeyCMBWOFUJNGMDBQ-UQIIZPHYSA-N
XLogP3.90
TPSA132.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
The IUPAC name of (1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid (CID 44535077) is (1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid.
What is the SMILES notation for (1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
The canonical SMILES for (1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5s4)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of (1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
The InChIKey is CMBWOFUJNGMDBQ-UQIIZPHYSA-N. The full InChI is InChI=1S/C26H29N3O2S.C2H2O4/c1-31-20-6-7-24-23(15-20)22(8-11-27-24)25(30)17-29-12-9-19(10-13-29)28-16-21-14-18-4-2-3-5-26(18)32-21;3-1(4)2(5)6/h2-8,11,14-15,19,25,28,30H,9-10,12-13,16-17H2,1H3;(H,3,4)(H,5,6)/t25-;/m0./s1.
What are the key properties of (1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
(1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid has a molecular weight of 537.64 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(1-benzothiophen-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid is sourced from PubChem (CID 44535077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).