7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid

C27H31N5O7S — CID 44535830

IUPAC7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cnc5c(c4)NC(=O)CS5)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C25H29N5O3S.C2H2O4/c1-33-18-2-3-21-20(11-18)19(4-7-26-21)23(31)14-30-8-5-17(6-9-30)27-12-16-10-22-25(28-13-16)34-15-24(32)29-22;3-1(4)2(5)6/h2-4,7,10-11,13,17,23,27,31H,5-6,8-9,12,14-15H2,1H3,(H,29,32);(H,3,4)(H,5,6)/t23-;/m0./s1
InChIKeyUVRGVZXHCUPEGW-BQAIUKQQSA-N
MW569.64 g/mol
LogP2.13
Rot. Bonds7

About 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid

7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid (PubChem CID 44535830) has the molecular formula C27H31N5O7S and a molecular weight of 569.64 g/mol. Its IUPAC name is 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid.

Molecular Properties

Compound Name7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid
PubChem CID44535830
Molecular FormulaC27H31N5O7S
Molecular Weight569.64 g/mol
Exact Mass569.19
IUPAC Name7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cnc5c(c4)NC(=O)CS5)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C25H29N5O3S.C2H2O4/c1-33-18-2-3-21-20(11-18)19(4-7-26-21)23(31)14-30-8-5-17(6-9-30)27-12-16-10-22-25(28-13-16)34-15-24(32)29-22;3-1(4)2(5)6/h2-4,7,10-11,13,17,23,27,31H,5-6,8-9,12,14-15H2,1H3,(H,29,32);(H,3,4)(H,5,6)/t23-;/m0./s1
InChIKeyUVRGVZXHCUPEGW-BQAIUKQQSA-N
XLogP2.13
TPSA174.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid?
The IUPAC name of 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid (CID 44535830) is 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid.
What is the SMILES notation for 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid?
The canonical SMILES for 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cnc5c(c4)NC(=O)CS5)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid?
The InChIKey is UVRGVZXHCUPEGW-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H29N5O3S.C2H2O4/c1-33-18-2-3-21-20(11-18)19(4-7-26-21)23(31)14-30-8-5-17(6-9-30)27-12-16-10-22-25(28-13-16)34-15-24(32)29-22;3-1(4)2(5)6/h2-4,7,10-11,13,17,23,27,31H,5-6,8-9,12,14-15H2,1H3,(H,29,32);(H,3,4)(H,5,6)/t23-;/m0./s1.
What are the key properties of 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid?
7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid has a molecular weight of 569.64 g/mol, XLogP of 2.13, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;oxalic acid is sourced from PubChem (CID 44535830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).