methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate

C23H30N4O6S — CID 55829991

IUPACmethyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCCN(c3ccc(OC)cc3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H30N4O6S/c1-31-20-6-4-19(5-7-20)25-8-3-9-26(11-10-25)22-21(16-18(17-24-22)23(28)32-2)34(29,30)27-12-14-33-15-13-27/h4-7,16-17H,3,8-15H2,1-2H3
InChIKeyYNTHMSPCGWUPPP-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.61
Rot. Bonds6

About methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate

methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate (PubChem CID 55829991) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate
PubChem CID55829991
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Namemethyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCCN(c3ccc(OC)cc3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H30N4O6S/c1-31-20-6-4-19(5-7-20)25-8-3-9-26(11-10-25)22-21(16-18(17-24-22)23(28)32-2)34(29,30)27-12-14-33-15-13-27/h4-7,16-17H,3,8-15H2,1-2H3
InChIKeyYNTHMSPCGWUPPP-UHFFFAOYSA-N
XLogP1.61
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
4-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]morpholine
CID 9311875
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918278
[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-morpholin-4-ylmethanone
CID 50777841
methyl 5-morpholin-4-ylsulfonyl-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyridine-3-carboxylate
CID 51116284
methyl 6-[2-(3-chlorophenyl)ethylamino]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate
CID 55832622
methyl 6-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)carbamoyl]pyridine-3-carboxylate
CID 30747968
methyl 6-[[3-(methylsulfamoyl)phenyl]methylamino]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate
CID 55827594
N-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 27173584
[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184633
N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 4265009

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate (CID 55829991) is methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate is COC(=O)c1cnc(N2CCCN(c3ccc(OC)cc3)CC2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate?
The InChIKey is YNTHMSPCGWUPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-31-20-6-4-19(5-7-20)25-8-3-9-26(11-10-25)22-21(16-18(17-24-22)23(28)32-2)34(29,30)27-12-14-33-15-13-27/h4-7,16-17H,3,8-15H2,1-2H3.
What are the key properties of methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate?
methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-morpholin-4-ylsulfonylpyridine-3-carboxylate is sourced from PubChem (CID 55829991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).