tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C33H45ClN4O6 — CID 67033613

About tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 67033613) has the molecular formula C33H45ClN4O6 and a molecular weight of 629.20 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 67033613
• Molecular Formula: C33H45ClN4O6
• Molecular Weight: 629.20 g/mol
• Exact Mass: 628.30
• IUPAC Name: tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cc(-c3cccc(N(CC4CCOCC4)C(=O)OC(C)(C)C)c3)c(Cl)cn2)C1
• InChI: InChI=1S/C33H45ClN4O6/c1-32(2,3)43-30(40)37-14-8-10-24(21-37)29(39)36-28-18-26(27(34)19-35-28)23-9-7-11-25(17-23)38(31(41)44-33(4,5)6)20-22-12-15-42-16-13-22/h7,9,11,17-19,22,24H,8,10,12-16,20-21H2,1-6H3,(H,35,36,39)
• InChIKey: QAIOKCXENKOJSS-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.20
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 67033613) is tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cc(-c3cccc(N(CC4CCOCC4)C(=O)OC(C)(C)C)c3)c(Cl)cn2)C1.

What is the InChIKey of tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is QAIOKCXENKOJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN4O6/c1-32(2,3)43-30(40)37-14-8-10-24(21-37)29(39)36-28-18-26(27(34)19-35-28)23-9-7-11-25(17-23)38(31(41)44-33(4,5)6)20-22-12-15-42-16-13-22/h7,9,11,17-19,22,24H,8,10,12-16,20-21H2,1-6H3,(H,35,36,39).

What are the key properties of tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 629.20 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 67033613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).