tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate

C35H46ClN5O5 — CID 69041344

IUPACtert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C=COC(C4=CC=CC(=O)C4)=C3)CC2)CC1
InChIInChI=1S/C35H46ClN5O5/c1-35(2,3)46-34(44)41-19-17-39(18-20-41)14-11-37-33(43)31-24-28(36)7-8-30(31)26-9-12-38(13-10-26)15-16-40-21-22-45-32(25-40)27-5-4-6-29(42)23-27/h4-8,21-22,24-26H,9-20,23H2,1-3H3,(H,37,43)
InChIKeySRDOFFKHSBDQAD-UHFFFAOYSA-N
MW652.24 g/mol
LogP4.90
Rot. Bonds9

About tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 69041344) has the molecular formula C35H46ClN5O5 and a molecular weight of 652.24 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID69041344
Molecular FormulaC35H46ClN5O5
Molecular Weight652.24 g/mol
Exact Mass651.32
IUPAC Nametert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C=COC(C4=CC=CC(=O)C4)=C3)CC2)CC1
InChIInChI=1S/C35H46ClN5O5/c1-35(2,3)46-34(44)41-19-17-39(18-20-41)14-11-37-33(43)31-24-28(36)7-8-30(31)26-9-12-38(13-10-26)15-16-40-21-22-45-32(25-40)27-5-4-6-29(42)23-27/h4-8,21-22,24-26H,9-20,23H2,1-3H3,(H,37,43)
InChIKeySRDOFFKHSBDQAD-UHFFFAOYSA-N
XLogP4.90
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.24
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide
CID 69040205
N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide
CID 69040699
2-(4-methoxyphenyl)-N-[1-[3-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]acetamide
CID 68893640
tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 138585805
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-pyrrolidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280505
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-piperidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280506
5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 90749919
N-benzyl-1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 69040748
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
CID 55832798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate (CID 69041344) is tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C=COC(C4=CC=CC(=O)C4)=C3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is SRDOFFKHSBDQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN5O5/c1-35(2,3)46-34(44)41-19-17-39(18-20-41)14-11-37-33(43)31-24-28(36)7-8-30(31)26-9-12-38(13-10-26)15-16-40-21-22-45-32(25-40)27-5-4-6-29(42)23-27/h4-8,21-22,24-26H,9-20,23H2,1-3H3,(H,37,43).
What are the key properties of tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 652.24 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 69041344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).