[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate

C22H32ClN7O3 — CID 155766007

IUPAC[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H32ClN7O3/c1-28(2)22(31)33-14-19-12-30(18(13-32-19)11-15-3-5-16(23)6-4-15)17-7-9-29(10-8-17)21-25-20(24)26-27-21/h3-6,17-19H,7-14H2,1-2H3,(H3,24,25,26,27)/t18-,19+/m0/s1
InChIKeyIRRXLJWADFJTIJ-RBUKOAKNSA-N
MW478.00 g/mol
LogP2.02
Rot. Bonds6

About [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate

[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate (PubChem CID 155766007) has the molecular formula C22H32ClN7O3 and a molecular weight of 478.00 g/mol. Its IUPAC name is [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate
PubChem CID155766007
Molecular FormulaC22H32ClN7O3
Molecular Weight478.00 g/mol
Exact Mass477.23
IUPAC Name[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H32ClN7O3/c1-28(2)22(31)33-14-19-12-30(18(13-32-19)11-15-3-5-16(23)6-4-15)17-7-9-29(10-8-17)21-25-20(24)26-27-21/h3-6,17-19H,7-14H2,1-2H3,(H3,24,25,26,27)/t18-,19+/m0/s1
InChIKeyIRRXLJWADFJTIJ-RBUKOAKNSA-N
XLogP2.02
TPSA112.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate (CID 155766007) is [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate is CN(C)C(=O)OC[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate?
The InChIKey is IRRXLJWADFJTIJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H32ClN7O3/c1-28(2)22(31)33-14-19-12-30(18(13-32-19)11-15-3-5-16(23)6-4-15)17-7-9-29(10-8-17)21-25-20(24)26-27-21/h3-6,17-19H,7-14H2,1-2H3,(H3,24,25,26,27)/t18-,19+/m0/s1.
What are the key properties of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate?
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate has a molecular weight of 478.00 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 155766007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).