tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate

C30H38N6O5 — CID 175437765

About tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 175437765) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 175437765
• Molecular Formula: C30H38N6O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)nc(C2CCCN(C(=O)OC(C)(C)C)C2)n1N
• InChI: InChI=1S/C30H38N6O5/c1-6-19-14-15-32-23(17-19)33-27(37)21-12-10-20(11-13-21)24-25(28(38)40-7-2)36(31)26(34-24)22-9-8-16-35(18-22)29(39)41-30(3,4)5/h10-15,17,22H,6-9,16,18,31H2,1-5H3,(H,32,33,37)
• InChIKey: NTUGQIHBKDIXMD-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 141.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 175437765) is tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate is CCOC(=O)c1c(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)nc(C2CCCN(C(=O)OC(C)(C)C)C2)n1N.

What is the InChIKey of tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate?

The InChIKey is NTUGQIHBKDIXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-6-19-14-15-32-23(17-19)33-27(37)21-12-10-20(11-13-21)24-25(28(38)40-7-2)36(31)26(34-24)22-9-8-16-35(18-22)29(39)41-30(3,4)5/h10-15,17,22H,6-9,16,18,31H2,1-5H3,(H,32,33,37).

What are the key properties of tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate?

tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175437765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).