methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate

C30H37N3O6 — CID 68932912

IUPACmethyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CN(C(=O)C3CCN(C(C)=O)CC3)CC[C@H]2N(C)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H37N3O6/c1-20(34)32-16-13-23(14-17-32)29(36)33-18-15-27(31(2)28(35)22-9-11-25(38-3)12-10-22)26(19-33)21-5-7-24(8-6-21)30(37)39-4/h5-12,23,26-27H,13-19H2,1-4H3/t26-,27+/m0/s1
InChIKeyVDWBQIUJZLAFBK-RRPNLBNLSA-N
MW535.64 g/mol
LogP3.20
Rot. Bonds6

About methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate

methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate (PubChem CID 68932912) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate
PubChem CID68932912
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Namemethyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CN(C(=O)C3CCN(C(C)=O)CC3)CC[C@H]2N(C)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H37N3O6/c1-20(34)32-16-13-23(14-17-32)29(36)33-18-15-27(31(2)28(35)22-9-11-25(38-3)12-10-22)26(19-33)21-5-7-24(8-6-21)30(37)39-4/h5-12,23,26-27H,13-19H2,1-4H3/t26-,27+/m0/s1
InChIKeyVDWBQIUJZLAFBK-RRPNLBNLSA-N
XLogP3.20
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 71699788
N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
CID 87628133
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(dimethylamino)-N-methylbenzamide
CID 68932264
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 68931769
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3,5-dichloro-N-methylbenzamide
CID 68930479
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631371
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
CID 86631352
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide
CID 68929074
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrate
CID 68933174
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide
CID 68931912
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-oxopropyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68937549

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate?
The IUPAC name of methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate (CID 68932912) is methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate is COC(=O)c1ccc([C@@H]2CN(C(=O)C3CCN(C(C)=O)CC3)CC[C@H]2N(C)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate?
The InChIKey is VDWBQIUJZLAFBK-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-20(34)32-16-13-23(14-17-32)29(36)33-18-15-27(31(2)28(35)22-9-11-25(38-3)12-10-22)26(19-33)21-5-7-24(8-6-21)30(37)39-4/h5-12,23,26-27H,13-19H2,1-4H3/t26-,27+/m0/s1.
What are the key properties of methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate?
methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate has a molecular weight of 535.64 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-[(4-methoxybenzoyl)-methylamino]piperidin-3-yl]benzoate is sourced from PubChem (CID 68932912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).