methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C33H36N2O6 — CID 58025260

IUPACmethyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N2CCC(NC(=O)c3cccc(OC)c3OC)CC2)c2ccccc21
InChIInChI=1S/C33H36N2O6/c1-39-28-15-9-13-26(29(28)40-2)30(36)34-23-17-20-35(21-18-23)31(37)25-16-19-33(32(38)41-3,22-10-5-4-6-11-22)27-14-8-7-12-24(25)27/h4-15,23,25H,16-21H2,1-3H3,(H,34,36)/t25-,33+/m1/s1
InChIKeyKXKJLIIUWZAPCL-HPMVVLTCSA-N
MW556.66 g/mol
LogP4.46
Rot. Bonds7

About methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 58025260) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID58025260
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Namemethyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N2CCC(NC(=O)c3cccc(OC)c3OC)CC2)c2ccccc21
InChIInChI=1S/C33H36N2O6/c1-39-28-15-9-13-26(29(28)40-2)30(36)34-23-17-20-35(21-18-23)31(37)25-16-19-33(32(38)41-3,22-10-5-4-6-11-22)27-14-8-7-12-24(25)27/h4-15,23,25H,16-21H2,1-3H3,(H,34,36)/t25-,33+/m1/s1
InChIKeyKXKJLIIUWZAPCL-HPMVVLTCSA-N
XLogP4.46
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025413
methyl (1S,4R)-4-[4-[(5-hydroxy-2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025361
3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid
CID 58025467
methyl (4R)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025523
tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate
CID 58025407
prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025581
ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane
CID 158788979
(2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 58025569
ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane
CID 159440459
prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 67149540
methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane
CID 159289892
formaldehyde;2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl]methylamino]acetic acid
CID 143659979

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 58025260) is methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is COC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)N2CCC(NC(=O)c3cccc(OC)c3OC)CC2)c2ccccc21.
What is the InChIKey of methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is KXKJLIIUWZAPCL-HPMVVLTCSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-39-28-15-9-13-26(29(28)40-2)30(36)34-23-17-20-35(21-18-23)31(37)25-16-19-33(32(38)41-3,22-10-5-4-6-11-22)27-14-8-7-12-24(25)27/h4-15,23,25H,16-21H2,1-3H3,(H,34,36)/t25-,33+/m1/s1.
What are the key properties of methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 58025260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).