benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate

C36H41ClN4O5 — CID 24804326

IUPACbenzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C36H41ClN4O5/c37-29-10-11-30(28-14-16-39(17-15-28)20-21-41-32-8-4-5-9-33(32)45-25-34(41)42)31(22-29)35(43)38-23-26-12-18-40(19-13-26)36(44)46-24-27-6-2-1-3-7-27/h1-11,22,26,28H,12-21,23-25H2,(H,38,43)
InChIKeyOPEGMUOHWDCNGL-UHFFFAOYSA-N
MW645.20 g/mol
LogP5.72
Rot. Bonds9

About benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate

benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 24804326) has the molecular formula C36H41ClN4O5 and a molecular weight of 645.20 g/mol. Its IUPAC name is benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID24804326
Molecular FormulaC36H41ClN4O5
Molecular Weight645.20 g/mol
Exact Mass644.28
IUPAC Namebenzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C36H41ClN4O5/c37-29-10-11-30(28-14-16-39(17-15-28)20-21-41-32-8-4-5-9-33(32)45-25-34(41)42)31(22-29)35(43)38-23-26-12-18-40(19-13-26)36(44)46-24-27-6-2-1-3-7-27/h1-11,22,26,28H,12-21,23-25H2,(H,38,43)
InChIKeyOPEGMUOHWDCNGL-UHFFFAOYSA-N
XLogP5.72
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.20
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate (CID 24804326) is benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate is O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is OPEGMUOHWDCNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN4O5/c37-29-10-11-30(28-14-16-39(17-15-28)20-21-41-32-8-4-5-9-33(32)45-25-34(41)42)31(22-29)35(43)38-23-26-12-18-40(19-13-26)36(44)46-24-27-6-2-1-3-7-27/h1-11,22,26,28H,12-21,23-25H2,(H,38,43).
What are the key properties of benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 645.20 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24804326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).