2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride

C29H29ClN2O4 — CID 66549007

IUPAC2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
SMILESCOc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
InChIInChI=1S/C29H28N2O4.ClH/c1-19(23-11-7-9-20-8-3-4-10-24(20)23)30-17-22-18-31(26-12-5-6-13-28(26)35-22)21-14-15-27(34-2)25(16-21)29(32)33;/h3-16,19,22,30H,17-18H2,1-2H3,(H,32,33);1H/t19-,22?;/m1./s1
InChIKeyNQXUFHZBTKYDQB-AQURJOKPSA-N
MW505.01 g/mol
LogP6.22
Rot. Bonds7

About 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride

2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride (PubChem CID 66549007) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
PubChem CID66549007
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Name2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
SMILESCOc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
InChIInChI=1S/C29H28N2O4.ClH/c1-19(23-11-7-9-20-8-3-4-10-24(20)23)30-17-22-18-31(26-12-5-6-13-28(26)35-22)21-14-15-27(34-2)25(16-21)29(32)33;/h3-16,19,22,30H,17-18H2,1-2H3,(H,32,33);1H/t19-,22?;/m1./s1
InChIKeyNQXUFHZBTKYDQB-AQURJOKPSA-N
XLogP6.22
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
CID 73057219
2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride
CID 66549009
2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66549954
3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride
CID 66549958
[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone
CID 66550510
2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66551606
2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66551790
2-methyl-3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66551796
4-methyl-3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66551985
3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66551987
3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 68327547
4-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 89921427

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?
The IUPAC name of 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride (CID 66549007) is 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?
The canonical SMILES for 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride is COc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl.
What is the InChIKey of 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?
The InChIKey is NQXUFHZBTKYDQB-AQURJOKPSA-N. The full InChI is InChI=1S/C29H28N2O4.ClH/c1-19(23-11-7-9-20-8-3-4-10-24(20)23)30-17-22-18-31(26-12-5-6-13-28(26)35-22)21-14-15-27(34-2)25(16-21)29(32)33;/h3-16,19,22,30H,17-18H2,1-2H3,(H,32,33);1H/t19-,22?;/m1./s1.
What are the key properties of 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?
2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride has a molecular weight of 505.01 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 66549007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).