tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate

C34H38N4O5 — CID 155200202

About tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 155200202) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 155200202
• Molecular Formula: C34H38N4O5
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28
• IUPAC Name: tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate
• SMILES: CNC(O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3)ccc12
• InChI: InChI=1S/C34H38N4O5/c1-34(2,3)43-33(41)38-18-15-23(16-19-38)22-8-10-24(11-9-22)31(39)37-30-21-27(14-17-36-30)42-26-12-13-28-25(20-26)6-5-7-29(28)32(40)35-4/h5-14,17,20-21,23,32,35,40H,15-16,18-19H2,1-4H3,(H,36,37,39)
• InChIKey: HYQJCOFRPZUCNB-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate (CID 155200202) is tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate is CNC(O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3)ccc12.

What is the InChIKey of tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate?

The InChIKey is HYQJCOFRPZUCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-34(2,3)43-33(41)38-18-15-23(16-19-38)22-8-10-24(11-9-22)31(39)37-30-21-27(14-17-36-30)42-26-12-13-28-25(20-26)6-5-7-29(28)32(40)35-4/h5-14,17,20-21,23,32,35,40H,15-16,18-19H2,1-4H3,(H,36,37,39).

What are the key properties of tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 6.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[5-[hydroxy(methylamino)methyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 155200202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).