1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione

C43H62N4O10 — CID 91147352

About 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione

1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione (PubChem CID 91147352) has the molecular formula C43H62N4O10 and a molecular weight of 794.99 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione.

Molecular Properties

• Compound Name: 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione
• PubChem CID: 91147352
• Molecular Formula: C43H62N4O10
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.45
• IUPAC Name: 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione
• SMILES: CC(C)NCC(O)COc1cccc2c1CCC2CC(=O)C(=O)C(C)(C)N=O.CCC(=O)C(C)(N=O)C(=O)CC1CCc2c(OCC(O)CNC(C)C)cccc21
• InChI: InChI=1S/C22H32N2O5.C21H30N2O5/c1-5-20(26)22(4,24-28)21(27)11-15-9-10-18-17(15)7-6-8-19(18)29-13-16(25)12-23-14(2)3;1-13(2)22-11-15(24)12-28-19-7-5-6-16-14(8-9-17(16)19)10-18(25)20(26)21(3,4)23-27/h6-8,14-16,23,25H,5,9-13H2,1-4H3;5-7,13-15,22,24H,8-12H2,1-4H3
• InChIKey: PZPPAIQFGCDCLX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 210.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione?

The IUPAC name of 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione (CID 91147352) is 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione.

What is the SMILES notation for 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione?

The canonical SMILES for 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione is CC(C)NCC(O)COc1cccc2c1CCC2CC(=O)C(=O)C(C)(C)N=O.CCC(=O)C(C)(N=O)C(=O)CC1CCc2c(OCC(O)CNC(C)C)cccc21.

What is the InChIKey of 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione?

The InChIKey is PZPPAIQFGCDCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5.C21H30N2O5/c1-5-20(26)22(4,24-28)21(27)11-15-9-10-18-17(15)7-6-8-19(18)29-13-16(25)12-23-14(2)3;1-13(2)22-11-15(24)12-28-19-7-5-6-16-14(8-9-17(16)19)10-18(25)20(26)21(3,4)23-27/h6-8,14-16,23,25H,5,9-13H2,1-4H3;5-7,13-15,22,24H,8-12H2,1-4H3.

What are the key properties of 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione?

1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione has a molecular weight of 794.99 g/mol, XLogP of 5.44, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione is sourced from PubChem (CID 91147352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).