methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate

C24H31N3O3 — CID 135261142

IUPACmethyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)Nc2nccc3c2N(CC2CCCCC2)CCO3)cc1
InChIInChI=1S/C24H31N3O3/c1-17(19-8-10-20(11-9-19)24(28)29-2)26-23-22-21(12-13-25-23)30-15-14-27(22)16-18-6-4-3-5-7-18/h8-13,17-18H,3-7,14-16H2,1-2H3,(H,25,26)
InChIKeyXBRYUSCMWBYCDB-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.82
Rot. Bonds6

About methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate

methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate (PubChem CID 135261142) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
PubChem CID135261142
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namemethyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)Nc2nccc3c2N(CC2CCCCC2)CCO3)cc1
InChIInChI=1S/C24H31N3O3/c1-17(19-8-10-20(11-9-19)24(28)29-2)26-23-22-21(12-13-25-23)30-15-14-27(22)16-18-6-4-3-5-7-18/h8-13,17-18H,3-7,14-16H2,1-2H3,(H,25,26)
InChIKeyXBRYUSCMWBYCDB-UHFFFAOYSA-N
XLogP4.82
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261121
methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 126498255
methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261214
4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
CID 126498375
benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate
CID 146274011
4-[(3-fluorophenyl)methyl]-N-[1-(4-methylphenyl)ethyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine
CID 146274015
N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine
CID 146273969
methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate
CID 82345508
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate
CID 118887970
methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
CID 129406904
methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate
CID 118887981

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate (CID 135261142) is methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)Nc2nccc3c2N(CC2CCCCC2)CCO3)cc1.
What is the InChIKey of methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The InChIKey is XBRYUSCMWBYCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(19-8-10-20(11-9-19)24(28)29-2)26-23-22-21(12-13-25-23)30-15-14-27(22)16-18-6-4-3-5-7-18/h8-13,17-18H,3-7,14-16H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate has a molecular weight of 409.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate is sourced from PubChem (CID 135261142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).