(3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole]

C₇₀H₇₅N₁₁O₂ — CID 158861242

About (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole]

(3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole] (PubChem CID 158861242) has the molecular formula C₇₀H₇₅N₁₁O₂ and a molecular weight of 1102.45 g/mol. Its IUPAC name is (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole].

Molecular Properties

• Compound Name: (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole]
• PubChem CID: 158861242
• Molecular Formula: C₇₀H₇₅N₁₁O₂
• Molecular Weight: 1102.45 g/mol
• Exact Mass: 1101.61
• IUPAC Name: (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole]
• SMILES: C1=N[C@@]2(CC1)CCc1c(cccc1-c1ccco1)C2.CC1=NC[C@@]2(CCc3c(cccc3-c3ccco3)C2)N1.CC1=N[C@@]2(CCc3c(cccc3-c3cncnc3)C2)CN1C.CC1=N[C@]2(CCc3c(cccc3-c3cncnc3)C2)CN1C
• InChI: InChI=1S/2C18H20N4.C17H18N2O.C17H17NO/c2*1-13-21-18(11-22(13)2)7-6-17-14(8-18)4-3-5-16(17)15-9-19-12-20-10-15;1-12-18-11-17(19-12)8-7-14-13(10-17)4-2-5-15(14)16-6-3-9-20-16;1-4-13-12-17(8-3-10-18-17)9-7-14(13)15(5-1)16-6-2-11-19-16/h2*3-5,9-10,12H,6-8,11H2,1-2H3;2-6,9H,7-8,10-11H2,1H3,(H,18,19);1-2,4-6,10-11H,3,7-9,12H2/t2*18-;2*17-/m1000/s1
• InChIKey: JARKJSRZSFYPPT-VRNJKBAFSA-N
• XLogP: 12.70
• TPSA: 145.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.45
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole]?

The IUPAC name of (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole] (CID 158861242) is (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole].

What is the SMILES notation for (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole]?

The canonical SMILES for (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole] is C1=N[C@@]2(CC1)CCc1c(cccc1-c1ccco1)C2.CC1=NC[C@@]2(CCc3c(cccc3-c3ccco3)C2)N1.CC1=N[C@@]2(CCc3c(cccc3-c3cncnc3)C2)CN1C.CC1=N[C@]2(CCc3c(cccc3-c3cncnc3)C2)CN1C.

What is the InChIKey of (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole]?

The InChIKey is JARKJSRZSFYPPT-VRNJKBAFSA-N. The full InChI is InChI=1S/2C18H20N4.C17H18N2O.C17H17NO/c2*1-13-21-18(11-22(13)2)7-6-17-14(8-18)4-3-5-16(17)15-9-19-12-20-10-15;1-12-18-11-17(19-12)8-7-14-13(10-17)4-2-5-15(14)16-6-3-9-20-16;1-4-13-12-17(8-3-10-18-17)9-7-14(13)15(5-1)16-6-2-11-19-16/h2*3-5,9-10,12H,6-8,11H2,1-2H3;2-6,9H,7-8,10-11H2,1H3,(H,18,19);1-2,4-6,10-11H,3,7-9,12H2/t2*18-;2*17-/m1000/s1.

What are the key properties of (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole]?

(3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole] has a molecular weight of 1102.45 g/mol, XLogP of 12.70, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(3S)-2',3'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole];(5S)-8'-(furan-2-yl)-2-methylspiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene];(3R)-8-(furan-2-yl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3,4-dihydropyrrole] is sourced from PubChem (CID 158861242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158861242 — identifiers, structure, computed properties (public domain)

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