tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C35H48N4O4 — CID 156893130

About tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 156893130) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
• PubChem CID: 156893130
• Molecular Formula: C35H48N4O4
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.37
• IUPAC Name: tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1(C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1)CC2
• InChI: InChI=1S/C35H48N4O4/c1-33(2,3)25-14-16-27(17-15-25)38(29(24-11-10-22-36-23-24)30(40)37-26-12-8-7-9-13-26)31(41)35-20-18-28(19-21-35)39(35)32(42)43-34(4,5)6/h10-11,14-17,22-23,26,28-29H,7-9,12-13,18-21H2,1-6H3,(H,37,40)
• InChIKey: DUNWKGHNNYEYPR-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The IUPAC name of tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 156893130) is tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

What is the SMILES notation for tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The canonical SMILES for tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1(C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1)CC2.

What is the InChIKey of tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The InChIKey is DUNWKGHNNYEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-33(2,3)25-14-16-27(17-15-25)38(29(24-11-10-22-36-23-24)30(40)37-26-12-8-7-9-13-26)31(41)35-20-18-28(19-21-35)39(35)32(42)43-34(4,5)6/h10-11,14-17,22-23,26,28-29H,7-9,12-13,18-21H2,1-6H3,(H,37,40).

What are the key properties of tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 588.79 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 156893130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).