tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate

C27H37N5O4 — CID 56513052

About tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56513052) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate
• PubChem CID: 56513052
• Molecular Formula: C27H37N5O4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.28
• IUPAC Name: tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1cccc(NC(=O)C2CCCN(C(=O)c3cccn3C3CCN(C(=O)OC(C)(C)C)CC3)C2)n1
• InChI: InChI=1S/C27H37N5O4/c1-19-8-5-11-23(28-19)29-24(33)20-9-6-14-31(18-20)25(34)22-10-7-15-32(22)21-12-16-30(17-13-21)26(35)36-27(2,3)4/h5,7-8,10-11,15,20-21H,6,9,12-14,16-18H2,1-4H3,(H,28,29,33)
• InChIKey: NRXXURFXAHQURU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 56513052) is tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate is Cc1cccc(NC(=O)C2CCCN(C(=O)c3cccn3C3CCN(C(=O)OC(C)(C)C)CC3)C2)n1.

What is the InChIKey of tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate?

The InChIKey is NRXXURFXAHQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-19-8-5-11-23(28-19)29-24(33)20-9-6-14-31(18-20)25(34)22-10-7-15-32(22)21-12-16-30(17-13-21)26(35)36-27(2,3)4/h5,7-8,10-11,15,20-21H,6,9,12-14,16-18H2,1-4H3,(H,28,29,33).

What are the key properties of tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56513052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).