[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C36H49ClN6O5 — CID 58977075

IUPAC[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCCCC1CCNCC1N1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(CC)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1
InChIInChI=1S/C36H49ClN6O5/c1-3-7-26-10-13-39-23-30(26)41-16-18-42(19-17-41)33(44)31(22-24-20-25(4-2)32(38)28(37)21-24)47-35(46)43-14-11-36(12-15-43)27-8-5-6-9-29(27)40-34(45)48-36/h5-6,8-9,20-21,26,30-31,39H,3-4,7,10-19,22-23,38H2,1-2H3,(H,40,45)/t26?,30?,31-/m1/s1
InChIKeyHXGLQTCHTOUHAP-SPSUTQKVSA-N
MW681.28 g/mol
LogP5.01
Rot. Bonds8

About [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 58977075) has the molecular formula C36H49ClN6O5 and a molecular weight of 681.28 g/mol. Its IUPAC name is [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
PubChem CID58977075
Molecular FormulaC36H49ClN6O5
Molecular Weight681.28 g/mol
Exact Mass680.35
IUPAC Name[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCCCC1CCNCC1N1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(CC)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1
InChIInChI=1S/C36H49ClN6O5/c1-3-7-26-10-13-39-23-30(26)41-16-18-42(19-17-41)33(44)31(22-24-20-25(4-2)32(38)28(37)21-24)47-35(46)43-14-11-36(12-15-43)27-8-5-6-9-29(27)40-34(45)48-36/h5-6,8-9,20-21,26,30-31,39H,3-4,7,10-19,22-23,38H2,1-2H3,(H,40,45)/t26?,30?,31-/m1/s1
InChIKeyHXGLQTCHTOUHAP-SPSUTQKVSA-N
XLogP5.01
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.28
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 58977075) is [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is CCCC1CCNCC1N1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(CC)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1.
What is the InChIKey of [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The InChIKey is HXGLQTCHTOUHAP-SPSUTQKVSA-N. The full InChI is InChI=1S/C36H49ClN6O5/c1-3-7-26-10-13-39-23-30(26)41-16-18-42(19-17-41)33(44)31(22-24-20-25(4-2)32(38)28(37)21-24)47-35(46)43-14-11-36(12-15-43)27-8-5-6-9-29(27)40-34(45)48-36/h5-6,8-9,20-21,26,30-31,39H,3-4,7,10-19,22-23,38H2,1-2H3,(H,40,45)/t26?,30?,31-/m1/s1.
What are the key properties of [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 681.28 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58977075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).