[2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid

C29H39N3O10 — CID 70399616

About [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid

[2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid (PubChem CID 70399616) has the molecular formula C29H39N3O10 and a molecular weight of 589.64 g/mol. Its IUPAC name is [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid.

Molecular Properties

• Compound Name: [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid
• PubChem CID: 70399616
• Molecular Formula: C29H39N3O10
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.26
• IUPAC Name: [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid
• SMILES: CC(=O)N(CC(C)(C)NCC(O)COc1cccc2ccccc12)C1CCCCC1O[N+](=O)[O-].O=C(O)C=CC(=O)O
• InChI: InChI=1S/C25H35N3O6.C4H4O4/c1-18(29)27(22-12-6-7-13-24(22)34-28(31)32)17-25(2,3)26-15-20(30)16-33-23-14-8-10-19-9-4-5-11-21(19)23;5-3(6)1-2-4(7)8/h4-5,8-11,14,20,22,24,26,30H,6-7,12-13,15-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: PYUIGPNQOQXKNL-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 188.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid?

The IUPAC name of [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid (CID 70399616) is [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid.

What is the SMILES notation for [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid?

The canonical SMILES for [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid is CC(=O)N(CC(C)(C)NCC(O)COc1cccc2ccccc12)C1CCCCC1O[N+](=O)[O-].O=C(O)C=CC(=O)O.

What is the InChIKey of [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid?

The InChIKey is PYUIGPNQOQXKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6.C4H4O4/c1-18(29)27(22-12-6-7-13-24(22)34-28(31)32)17-25(2,3)26-15-20(30)16-33-23-14-8-10-19-9-4-5-11-21(19)23;5-3(6)1-2-4(7)8/h4-5,8-11,14,20,22,24,26,30H,6-7,12-13,15-17H2,1-3H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid?

[2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid has a molecular weight of 589.64 g/mol, XLogP of 3.03, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]cyclohexyl] nitrate;but-2-enedioic acid is sourced from PubChem (CID 70399616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).