[[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid

C22H30N4O7S — CID 90748819

IUPAC[[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
SMILESCOc1cc(CNCCCN2CCOCC2)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)cn1
InChIInChI=1S/C22H30N4O7S/c1-31-20-13-17(14-23-7-2-8-26-9-11-32-12-10-26)3-5-19(20)33-21-6-4-18(15-24-21)22(27)25-16-34(28,29)30/h3-6,13,15,23H,2,7-12,14,16H2,1H3,(H,25,27)(H,28,29,30)
InChIKeyNEPZWSFAJUSYHZ-UHFFFAOYSA-N
MW494.57 g/mol
LogP1.27
Rot. Bonds12

About [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid

[[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid (PubChem CID 90748819) has the molecular formula C22H30N4O7S and a molecular weight of 494.57 g/mol. Its IUPAC name is [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
PubChem CID90748819
Molecular FormulaC22H30N4O7S
Molecular Weight494.57 g/mol
Exact Mass494.18
IUPAC Name[[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
SMILESCOc1cc(CNCCCN2CCOCC2)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)cn1
InChIInChI=1S/C22H30N4O7S/c1-31-20-13-17(14-23-7-2-8-26-9-11-32-12-10-26)3-5-19(20)33-21-6-4-18(15-24-21)22(27)25-16-34(28,29)30/h3-6,13,15,23H,2,7-12,14,16H2,1H3,(H,25,27)(H,28,29,30)
InChIKeyNEPZWSFAJUSYHZ-UHFFFAOYSA-N
XLogP1.27
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid with MolForge

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3160557
6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid
CID 87560034
methanesulfonic acid;6-[2-methoxy-4-(propylaminomethyl)phenoxy]pyridine-3-carboxamide
CID 87561327
6-methoxy-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 47126571
2-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 2981319
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 4715809
3,4-dimethoxy-N-[2-(3-morpholin-4-ylpropylsulfamoyl)ethyl]benzamide
CID 7618847
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4719269
N-[(3-chloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241559
2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 106787055
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 2978951
4-butoxy-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51159452

Frequently Asked Questions

What is the IUPAC name of [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
The IUPAC name of [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid (CID 90748819) is [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid.
What is the SMILES notation for [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
The canonical SMILES for [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid is COc1cc(CNCCCN2CCOCC2)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)cn1.
What is the InChIKey of [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
The InChIKey is NEPZWSFAJUSYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O7S/c1-31-20-13-17(14-23-7-2-8-26-9-11-32-12-10-26)3-5-19(20)33-21-6-4-18(15-24-21)22(27)25-16-34(28,29)30/h3-6,13,15,23H,2,7-12,14,16H2,1H3,(H,25,27)(H,28,29,30).
What are the key properties of [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
[[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid has a molecular weight of 494.57 g/mol, XLogP of 1.27, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 90748819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).