methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate

C35H40N2O5 — CID 23647860

About methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate

methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate (PubChem CID 23647860) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate
• PubChem CID: 23647860
• Molecular Formula: C35H40N2O5
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.29
• IUPAC Name: methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate
• SMILES: COC(=O)c1cccc2cc(CN[C@@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)ccc12
• InChI: InChI=1S/C35H40N2O5/c1-39-34-10-4-3-7-28(34)24-41-19-6-20-42-29-14-12-26(13-15-29)31-17-18-36-23-33(31)37-22-25-11-16-30-27(21-25)8-5-9-32(30)35(38)40-2/h3-5,7-16,21,31,33,36-37H,6,17-20,22-24H2,1-2H3/t31-,33-/m1/s1
• InChIKey: NZZUKFOQXFOTKU-ZQWAWDFXSA-N
• XLogP: 5.86
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate?

The IUPAC name of methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate (CID 23647860) is methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate.

What is the SMILES notation for methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate?

The canonical SMILES for methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate is COC(=O)c1cccc2cc(CN[C@@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)ccc12.

What is the InChIKey of methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate?

The InChIKey is NZZUKFOQXFOTKU-ZQWAWDFXSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-39-34-10-4-3-7-28(34)24-41-19-6-20-42-29-14-12-26(13-15-29)31-17-18-36-23-33(31)37-22-25-11-16-30-27(21-25)8-5-9-32(30)35(38)40-2/h3-5,7-16,21,31,33,36-37H,6,17-20,22-24H2,1-2H3/t31-,33-/m1/s1.

What are the key properties of methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate?

methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate has a molecular weight of 568.71 g/mol, XLogP of 5.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[[(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-1-carboxylate is sourced from PubChem (CID 23647860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).