ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate

C29H44N4O5 — CID 54422589

IUPACethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(N3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)C1
InChIInChI=1S/C29H44N4O5/c1-5-37-27(35)23-7-6-14-33(21-23)26(34)22-8-10-24(11-9-22)30-17-19-31(20-18-30)25-12-15-32(16-13-25)28(36)38-29(2,3)4/h8-11,23,25H,5-7,12-21H2,1-4H3
InChIKeyWBVVRTXKKRHWMI-UHFFFAOYSA-N
MW528.69 g/mol
LogP3.62
Rot. Bonds5

About ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate (PubChem CID 54422589) has the molecular formula C29H44N4O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate
PubChem CID54422589
Molecular FormulaC29H44N4O5
Molecular Weight528.69 g/mol
Exact Mass528.33
IUPAC Nameethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(N3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)C1
InChIInChI=1S/C29H44N4O5/c1-5-37-27(35)23-7-6-14-33(21-23)26(34)22-8-10-24(11-9-22)30-17-19-31(20-18-30)25-12-15-32(16-13-25)28(36)38-29(2,3)4/h8-11,23,25H,5-7,12-21H2,1-4H3
InChIKeyWBVVRTXKKRHWMI-UHFFFAOYSA-N
XLogP3.62
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
ethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-3-carboxylate
CID 46612194
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate
CID 7685705
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate (CID 54422589) is ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(N3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)C1.
What is the InChIKey of ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate?
The InChIKey is WBVVRTXKKRHWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O5/c1-5-37-27(35)23-7-6-14-33(21-23)26(34)22-8-10-24(11-9-22)30-17-19-31(20-18-30)25-12-15-32(16-13-25)28(36)38-29(2,3)4/h8-11,23,25H,5-7,12-21H2,1-4H3.
What are the key properties of ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate has a molecular weight of 528.69 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 54422589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).