[(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate

C35H38N4O5 — CID 45136976

About [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate

[(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate (PubChem CID 45136976) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate
• PubChem CID: 45136976
• Molecular Formula: C35H38N4O5
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.28
• IUPAC Name: [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate
• SMILES: COc1ccc(N2CCN([C@@H]3CCN(C(=O)Nc4cccc(OC)c4)C[C@H]3OC(=O)c3ccc4ccccc4c3)CC2)cc1
• InChI: InChI=1S/C35H38N4O5/c1-42-30-14-12-29(13-15-30)37-18-20-38(21-19-37)32-16-17-39(35(41)36-28-8-5-9-31(23-28)43-2)24-33(32)44-34(40)27-11-10-25-6-3-4-7-26(25)22-27/h3-15,22-23,32-33H,16-21,24H2,1-2H3,(H,36,41)/t32-,33-/m1/s1
• InChIKey: JXNVDRSYKRYEHE-CZNDPXEESA-N
• XLogP: 5.51
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate?

The IUPAC name of [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate (CID 45136976) is [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate.

What is the SMILES notation for [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate?

The canonical SMILES for [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate is COc1ccc(N2CCN([C@@H]3CCN(C(=O)Nc4cccc(OC)c4)C[C@H]3OC(=O)c3ccc4ccccc4c3)CC2)cc1.

What is the InChIKey of [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate?

The InChIKey is JXNVDRSYKRYEHE-CZNDPXEESA-N. The full InChI is InChI=1S/C35H38N4O5/c1-42-30-14-12-29(13-15-30)37-18-20-38(21-19-37)32-16-17-39(35(41)36-28-8-5-9-31(23-28)43-2)24-33(32)44-34(40)27-11-10-25-6-3-4-7-26(25)22-27/h3-15,22-23,32-33H,16-21,24H2,1-2H3,(H,36,41)/t32-,33-/m1/s1.

What are the key properties of [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate?

[(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate has a molecular weight of 594.71 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 45136976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).