[(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane

C46H57Br2N5O6 — CID 159029419

About [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane

[(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane (PubChem CID 159029419) has the molecular formula C46H57Br2N5O6 and a molecular weight of 935.80 g/mol. Its IUPAC name is [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane.

Molecular Properties

• Compound Name: [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane
• PubChem CID: 159029419
• Molecular Formula: C46H57Br2N5O6
• Molecular Weight: 935.80 g/mol
• Exact Mass: 933.27
• IUPAC Name: [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane
• SMILES: CC1=N[C@]2(CCc3c(Br)cccc3C2)CO1.CC1=N[C@]2(CCc3c(cccc3-c3cncnc3)C2)CO1.COC(C)(OC)OC.N[C@@]1(CO)CCc2c(Br)cccc2C1
• InChI: InChI=1S/C17H17N3O.C13H14BrNO.C11H14BrNO.C5H12O3/c1-12-20-17(10-21-12)6-5-16-13(7-17)3-2-4-15(16)14-8-18-11-19-9-14;1-9-15-13(8-16-9)6-5-11-10(7-13)3-2-4-12(11)14;12-10-3-1-2-8-6-11(13,7-14)5-4-9(8)10;1-5(6-2,7-3)8-4/h2-4,8-9,11H,5-7,10H2,1H3;2-4H,5-8H2,1H3;1-3,14H,4-7,13H2;1-4H3/t17-;13-;11-;/m000./s1
• InChIKey: JURPCYPQANURAD-ZOULVNCISA-N
• XLogP: 8.17
• TPSA: 142.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.80
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane?

The IUPAC name of [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane (CID 159029419) is [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane.

What is the SMILES notation for [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane?

The canonical SMILES for [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane is CC1=N[C@]2(CCc3c(Br)cccc3C2)CO1.CC1=N[C@]2(CCc3c(cccc3-c3cncnc3)C2)CO1.COC(C)(OC)OC.N[C@@]1(CO)CCc2c(Br)cccc2C1.

What is the InChIKey of [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane?

The InChIKey is JURPCYPQANURAD-ZOULVNCISA-N. The full InChI is InChI=1S/C17H17N3O.C13H14BrNO.C11H14BrNO.C5H12O3/c1-12-20-17(10-21-12)6-5-16-13(7-17)3-2-4-15(16)14-8-18-11-19-9-14;1-9-15-13(8-16-9)6-5-11-10(7-13)3-2-4-12(11)14;12-10-3-1-2-8-6-11(13,7-14)5-4-9(8)10;1-5(6-2,7-3)8-4/h2-4,8-9,11H,5-7,10H2,1H3;2-4H,5-8H2,1H3;1-3,14H,4-7,13H2;1-4H3/t17-;13-;11-;/m000./s1.

What are the key properties of [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane?

[(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane has a molecular weight of 935.80 g/mol, XLogP of 8.17, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl]methanol;(3S)-8-bromo-2'-methylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S)-2'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];1,1,1-trimethoxyethane is sourced from PubChem (CID 159029419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).