2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide

C21H31N5O4 — CID 54640476

IUPAC2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide
SMILESCOc1cccc(-c2cn(CC[C@H]3CC[C@H](NC(=O)CN(C)C)[C@H](CO)O3)nn2)c1
InChIInChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18+,20+/m1/s1
InChIKeyKWVYROQUXUCXNL-KPFFTGBYSA-N
MW417.51 g/mol
LogP0.93
Rot. Bonds9

About 2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide

2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide (PubChem CID 54640476) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide
PubChem CID54640476
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide
SMILESCOc1cccc(-c2cn(CC[C@H]3CC[C@H](NC(=O)CN(C)C)[C@H](CO)O3)nn2)c1
InChIInChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18+,20+/m1/s1
InChIKeyKWVYROQUXUCXNL-KPFFTGBYSA-N
XLogP0.93
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide (CID 54640476) is 2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide is COc1cccc(-c2cn(CC[C@H]3CC[C@H](NC(=O)CN(C)C)[C@H](CO)O3)nn2)c1.
What is the InChIKey of 2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide?
The InChIKey is KWVYROQUXUCXNL-KPFFTGBYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18+,20+/m1/s1.
What are the key properties of 2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide?
2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide is sourced from PubChem (CID 54640476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).