methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate

C39H45N3O6 — CID 66905894

IUPACmethyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCC(c3ccccc3)C(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C2)c(OC)c1
InChIInChI=1S/C39H45N3O6/c1-26(31-18-12-16-28-15-10-11-17-33(28)31)42(38(45)48-39(2,3)4)25-30-24-41(22-21-32(30)27-13-8-7-9-14-27)37(44)40-34-20-19-29(36(43)47-6)23-35(34)46-5/h7-20,23,26,30,32H,21-22,24-25H2,1-6H3,(H,40,44)/t26-,30?,32?/m1/s1
InChIKeyRZNYXMAGJQFHRI-SQFWOITNSA-N
MW651.80 g/mol
LogP8.27
Rot. Bonds8

About methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate

methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate (PubChem CID 66905894) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate
PubChem CID66905894
Molecular FormulaC39H45N3O6
Molecular Weight651.80 g/mol
Exact Mass651.33
IUPAC Namemethyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCC(c3ccccc3)C(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C2)c(OC)c1
InChIInChI=1S/C39H45N3O6/c1-26(31-18-12-16-28-15-10-11-17-33(28)31)42(38(45)48-39(2,3)4)25-30-24-41(22-21-32(30)27-13-8-7-9-14-27)37(44)40-34-20-19-29(36(43)47-6)23-35(34)46-5/h7-20,23,26,30,32H,21-22,24-25H2,1-6H3,(H,40,44)/t26-,30?,32?/m1/s1
InChIKeyRZNYXMAGJQFHRI-SQFWOITNSA-N
XLogP8.27
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate (CID 66905894) is methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCC(c3ccccc3)C(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C2)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate?
The InChIKey is RZNYXMAGJQFHRI-SQFWOITNSA-N. The full InChI is InChI=1S/C39H45N3O6/c1-26(31-18-12-16-28-15-10-11-17-33(28)31)42(38(45)48-39(2,3)4)25-30-24-41(22-21-32(30)27-13-8-7-9-14-27)37(44)40-34-20-19-29(36(43)47-6)23-35(34)46-5/h7-20,23,26,30,32H,21-22,24-25H2,1-6H3,(H,40,44)/t26-,30?,32?/m1/s1.
What are the key properties of methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate?
methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate has a molecular weight of 651.80 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 66905894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).