ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

C37H48N4O6 — CID 121294656

About ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (PubChem CID 121294656) has the molecular formula C37H48N4O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
• PubChem CID: 121294656
• Molecular Formula: C37H48N4O6
• Molecular Weight: 644.81 g/mol
• Exact Mass: 644.36
• IUPAC Name: ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
• SMILES: CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)C)c3ccnc(OC)c3)CC2)c1)C1CC1
• InChI: InChI=1S/C37H48N4O6/c1-6-46-36(42)22-32(27-7-8-27)28-11-15-39-35(19-28)47-24-26-13-17-40(18-14-26)33-21-30(44-4)9-10-31(33)37(43)41(23-25(2)3)29-12-16-38-34(20-29)45-5/h9-12,15-16,19-21,25-27,32H,6-8,13-14,17-18,22-24H2,1-5H3
• InChIKey: LAEVKELRXRPSCM-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 103.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.81
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

The IUPAC name of ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (CID 121294656) is ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

What is the SMILES notation for ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

The canonical SMILES for ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)C)c3ccnc(OC)c3)CC2)c1)C1CC1.

What is the InChIKey of ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

The InChIKey is LAEVKELRXRPSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O6/c1-6-46-36(42)22-32(27-7-8-27)28-11-15-39-35(19-28)47-24-26-13-17-40(18-14-26)33-21-30(44-4)9-10-31(33)37(43)41(23-25(2)3)29-12-16-38-34(20-29)45-5/h9-12,15-16,19-21,25-27,32H,6-8,13-14,17-18,22-24H2,1-5H3.

What are the key properties of ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 644.81 g/mol, XLogP of 6.54, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 121294656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).