but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate

C25H32N4O10 — CID 70399540

About but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate

but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate (PubChem CID 70399540) has the molecular formula C25H32N4O10 and a molecular weight of 548.55 g/mol. Its IUPAC name is but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate.

Molecular Properties

• Compound Name: but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate
• PubChem CID: 70399540
• Molecular Formula: C25H32N4O10
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.21
• IUPAC Name: but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate
• SMILES: O=C(NCCNCC(O)COc1cccc2ccccc12)N1CCC(O[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C21H28N4O6.C4H4O4/c26-17(15-30-20-7-3-5-16-4-1-2-6-19(16)20)14-22-10-11-23-21(27)24-12-8-18(9-13-24)31-25(28)29;5-3(6)1-2-4(7)8/h1-7,17-18,22,26H,8-15H2,(H,23,27);1-2H,(H,5,6)(H,7,8)
• InChIKey: XWTJPOMUQSIWON-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 200.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?

The IUPAC name of but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate (CID 70399540) is but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate.

What is the SMILES notation for but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?

The canonical SMILES for but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate is O=C(NCCNCC(O)COc1cccc2ccccc12)N1CCC(O[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?

The InChIKey is XWTJPOMUQSIWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6.C4H4O4/c26-17(15-30-20-7-3-5-16-4-1-2-6-19(16)20)14-22-10-11-23-21(27)24-12-8-18(9-13-24)31-25(28)29;5-3(6)1-2-4(7)8/h1-7,17-18,22,26H,8-15H2,(H,23,27);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?

but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate has a molecular weight of 548.55 g/mol, XLogP of 1.26, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate is sourced from PubChem (CID 70399540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).