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

C28H27N3O3 — CID 135261214

IUPACmethyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)Nc2nccc3c2N(Cc2ccc4ccccc4c2)CCO3)cc1
InChIInChI=1S/C28H27N3O3/c1-19(21-9-11-23(12-10-21)28(32)33-2)30-27-26-25(13-14-29-27)34-16-15-31(26)18-20-7-8-22-5-3-4-6-24(22)17-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,29,30)
InChIKeyMSDZCAMRFSBEQZ-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.59
Rot. Bonds6

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

methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate (PubChem CID 135261214) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
PubChem CID135261214
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Namemethyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)Nc2nccc3c2N(Cc2ccc4ccccc4c2)CCO3)cc1
InChIInChI=1S/C28H27N3O3/c1-19(21-9-11-23(12-10-21)28(32)33-2)30-27-26-25(13-14-29-27)34-16-15-31(26)18-20-7-8-22-5-3-4-6-24(22)17-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,29,30)
InChIKeyMSDZCAMRFSBEQZ-UHFFFAOYSA-N
XLogP5.59
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-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
4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
CID 126498240
methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261142
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
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
methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate
CID 82345508
methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate
CID 118887970
methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate
CID 118887981
2-[(4-methoxyphenyl)methyl]-4-(1-phenylethylamino)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176581

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate (CID 135261214) is methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)Nc2nccc3c2N(Cc2ccc4ccccc4c2)CCO3)cc1.
What is the InChIKey of methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The InChIKey is MSDZCAMRFSBEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19(21-9-11-23(12-10-21)28(32)33-2)30-27-26-25(13-14-29-27)34-16-15-31(26)18-20-7-8-22-5-3-4-6-24(22)17-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,29,30).
What are the key properties of methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate has a molecular weight of 453.54 g/mol, XLogP of 5.59, 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-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate is sourced from PubChem (CID 135261214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).