(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide

C21H33N3O4 — CID 38026371

IUPAC(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2O[C@H](CCN3CCN(C)CC3)CC[C@@H]2O)cc1
InChIInChI=1S/C21H33N3O4/c1-23-11-13-24(14-12-23)10-9-18-7-8-19(25)20(28-18)21(26)22-15-16-3-5-17(27-2)6-4-16/h3-6,18-20,25H,7-15H2,1-2H3,(H,22,26)/t18-,19-,20-/m0/s1
InChIKeyCGJLFKYMLCVOHD-UFYCRDLUSA-N
MW391.51 g/mol
LogP0.86
Rot. Bonds7

About (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide

(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide (PubChem CID 38026371) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide
PubChem CID38026371
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2O[C@H](CCN3CCN(C)CC3)CC[C@@H]2O)cc1
InChIInChI=1S/C21H33N3O4/c1-23-11-13-24(14-12-23)10-9-18-7-8-19(25)20(28-18)21(26)22-15-16-3-5-17(27-2)6-4-16/h3-6,18-20,25H,7-15H2,1-2H3,(H,22,26)/t18-,19-,20-/m0/s1
InChIKeyCGJLFKYMLCVOHD-UFYCRDLUSA-N
XLogP0.86
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
The IUPAC name of (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide (CID 38026371) is (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide.
What is the SMILES notation for (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
The canonical SMILES for (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide is COc1ccc(CNC(=O)[C@H]2O[C@H](CCN3CCN(C)CC3)CC[C@@H]2O)cc1.
What is the InChIKey of (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
The InChIKey is CGJLFKYMLCVOHD-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-23-11-13-24(14-12-23)10-9-18-7-8-19(25)20(28-18)21(26)22-15-16-3-5-17(27-2)6-4-16/h3-6,18-20,25H,7-15H2,1-2H3,(H,22,26)/t18-,19-,20-/m0/s1.
What are the key properties of (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide has a molecular weight of 391.51 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide is sourced from PubChem (CID 38026371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).