sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile

C56H70BrN4NaO8 — CID 162041533

About sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile

sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile (PubChem CID 162041533) has the molecular formula C56H70BrN4NaO8 and a molecular weight of 1030.09 g/mol. Its IUPAC name is sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile.

Molecular Properties

• Compound Name: sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile
• PubChem CID: 162041533
• Molecular Formula: C56H70BrN4NaO8
• Molecular Weight: 1030.09 g/mol
• Exact Mass: 1028.43
• IUPAC Name: sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile
• SMILES: CC(C)Br.Cc1cc(C(=O)N2CCC3(CC2)CC(O)c2cc(C#N)ccc2O3)ccc1C(C)(C)O.Cc1cc(C(=O)N2CCC3(CC2)CC(OC(C)C)c2cc(C#N)ccc2O3)ccc1C(C)(C)O.[H-].[Na+]
• InChI: InChI=1S/C28H34N2O4.C25H28N2O4.C3H7Br.Na.H/c1-18(2)33-25-16-28(34-24-9-6-20(17-29)15-22(24)25)10-12-30(13-11-28)26(31)21-7-8-23(19(3)14-21)27(4,5)32;1-16-12-18(5-6-20(16)24(2,3)30)23(29)27-10-8-25(9-11-27)14-21(28)19-13-17(15-26)4-7-22(19)31-25;1-3(2)4;;/h6-9,14-15,18,25,32H,10-13,16H2,1-5H3;4-7,12-13,21,28,30H,8-11,14H2,1-3H3;3H,1-2H3;;/q;;;+1;-1
• InChIKey: NUABKJNTOZXBDW-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 176.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.09
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile?

The IUPAC name of sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile (CID 162041533) is sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile.

What is the SMILES notation for sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile?

The canonical SMILES for sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile is CC(C)Br.Cc1cc(C(=O)N2CCC3(CC2)CC(O)c2cc(C#N)ccc2O3)ccc1C(C)(C)O.Cc1cc(C(=O)N2CCC3(CC2)CC(OC(C)C)c2cc(C#N)ccc2O3)ccc1C(C)(C)O.[H-].[Na+].

What is the InChIKey of sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile?

The InChIKey is NUABKJNTOZXBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4.C25H28N2O4.C3H7Br.Na.H/c1-18(2)33-25-16-28(34-24-9-6-20(17-29)15-22(24)25)10-12-30(13-11-28)26(31)21-7-8-23(19(3)14-21)27(4,5)32;1-16-12-18(5-6-20(16)24(2,3)30)23(29)27-10-8-25(9-11-27)14-21(28)19-13-17(15-26)4-7-22(19)31-25;1-3(2)4;;/h6-9,14-15,18,25,32H,10-13,16H2,1-5H3;4-7,12-13,21,28,30H,8-11,14H2,1-3H3;3H,1-2H3;;/q;;;+1;-1.

What are the key properties of sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile?

sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile has a molecular weight of 1030.09 g/mol, XLogP of 7.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile is sourced from PubChem (CID 162041533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).