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

C33H36N2O5 — CID 58025413

IUPACethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3ccccc3OC)CC2)c2ccccc21
InChIInChI=1S/C33H36N2O5/c1-3-40-32(38)33(23-11-5-4-6-12-23)20-17-26(25-13-7-9-15-28(25)33)31(37)35-21-18-24(19-22-35)34-30(36)27-14-8-10-16-29(27)39-2/h4-16,24,26H,3,17-22H2,1-2H3,(H,34,36)/t26-,33+/m0/s1
InChIKeyICILHTLYKDWCMA-OOOSNSGVSA-N
MW540.66 g/mol
LogP4.84
Rot. Bonds7

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

ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 58025413) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID58025413
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Nameethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3ccccc3OC)CC2)c2ccccc21
InChIInChI=1S/C33H36N2O5/c1-3-40-32(38)33(23-11-5-4-6-12-23)20-17-26(25-13-7-9-15-28(25)33)31(37)35-21-18-24(19-22-35)34-30(36)27-14-8-10-16-29(27)39-2/h4-16,24,26H,3,17-22H2,1-2H3,(H,34,36)/t26-,33+/m0/s1
InChIKeyICILHTLYKDWCMA-OOOSNSGVSA-N
XLogP4.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025260
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 (1S,4R)-4-[4-[(5-hydroxy-2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025361
ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate
CID 58025380
(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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 58025413) is ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3ccccc3OC)CC2)c2ccccc21.
What is the InChIKey of ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is ICILHTLYKDWCMA-OOOSNSGVSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-3-40-32(38)33(23-11-5-4-6-12-23)20-17-26(25-13-7-9-15-28(25)33)31(37)35-21-18-24(19-22-35)34-30(36)27-14-8-10-16-29(27)39-2/h4-16,24,26H,3,17-22H2,1-2H3,(H,34,36)/t26-,33+/m0/s1.
What are the key properties of ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 540.66 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 58025413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).