methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate

C36H36N4O4 — CID 66586886

About methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate

methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate (PubChem CID 66586886) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate
• PubChem CID: 66586886
• Molecular Formula: C36H36N4O4
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.27
• IUPAC Name: methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate
• SMILES: COC(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1
• InChI: InChI=1S/C36H36N4O4/c1-44-36(43)27-12-7-11-25(21-27)34(41)39-32-16-15-28(40-19-5-2-6-20-40)23-30(32)33-22-26(17-18-37-33)35(42)38-31-14-8-10-24-9-3-4-13-29(24)31/h3-4,7,9,11-13,15-18,21-23,31H,2,5-6,8,10,14,19-20H2,1H3,(H,38,42)(H,39,41)/t31-/m0/s1
• InChIKey: BOUBSIBOHYDKFX-HKBQPEDESA-N
• XLogP: 6.59
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?

The IUPAC name of methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate (CID 66586886) is methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate.

What is the SMILES notation for methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?

The canonical SMILES for methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.

What is the InChIKey of methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?

The InChIKey is BOUBSIBOHYDKFX-HKBQPEDESA-N. The full InChI is InChI=1S/C36H36N4O4/c1-44-36(43)27-12-7-11-25(21-27)34(41)39-32-16-15-28(40-19-5-2-6-20-40)23-30(32)33-22-26(17-18-37-33)35(42)38-31-14-8-10-24-9-3-4-13-29(24)31/h3-4,7,9,11-13,15-18,21-23,31H,2,5-6,8,10,14,19-20H2,1H3,(H,38,42)(H,39,41)/t31-/m0/s1.

What are the key properties of methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?

methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate has a molecular weight of 588.71 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 66586886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).