6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride

C26H31ClN4O4 — CID 44535250

IUPAC6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1.Cl
InChIInChI=1S/C26H30N4O4.ClH/c1-33-19-3-4-22-21(13-19)20(6-9-27-22)24(31)15-30-10-7-18(8-11-30)28-14-17-2-5-25-23(12-17)29-26(32)16-34-25;/h2-6,9,12-13,18,24,28,31H,7-8,10-11,14-16H2,1H3,(H,29,32);1H/t24-;/m0./s1
InChIKeyKQLKMYCPHVRWFV-JIDHJSLPSA-N
MW499.01 g/mol
LogP3.28
Rot. Bonds7

About 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 44535250) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID44535250
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1.Cl
InChIInChI=1S/C26H30N4O4.ClH/c1-33-19-3-4-22-21(13-19)20(6-9-27-22)24(31)15-30-10-7-18(8-11-30)28-14-17-2-5-25-23(12-17)29-26(32)16-34-25;/h2-6,9,12-13,18,24,28,31H,7-8,10-11,14-16H2,1H3,(H,29,32);1H/t24-;/m0./s1
InChIKeyKQLKMYCPHVRWFV-JIDHJSLPSA-N
XLogP3.28
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride (CID 44535250) is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1.Cl.
What is the InChIKey of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is KQLKMYCPHVRWFV-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H30N4O4.ClH/c1-33-19-3-4-22-21(13-19)20(6-9-27-22)24(31)15-30-10-7-18(8-11-30)28-14-17-2-5-25-23(12-17)29-26(32)16-34-25;/h2-6,9,12-13,18,24,28,31H,7-8,10-11,14-16H2,1H3,(H,29,32);1H/t24-;/m0./s1.
What are the key properties of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 499.01 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 44535250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).