4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide

About 4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide

4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide (PubChem CID 71067209) has the molecular formula C28H29N7O6 and a molecular weight of 559.58 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name	4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide
PubChem CID	71067209
Molecular Formula	C28H29N7O6
Molecular Weight	559.58 g/mol
Exact Mass	559.22
IUPAC Name	4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide
SMILES	Cc1cn([C@H]2C[C@H](C)[C@@H](CO)O2)c(=O)n(CCCNC(=O)c2ccc(On3nnc4ccccc43)c(C#N)c2)c1=O
InChI	InChI=1S/C28H29N7O6/c1-17-12-25(40-24(17)16-36)34-15-18(2)27(38)33(28(34)39)11-5-10-30-26(37)19-8-9-23(20(13-19)14-29)41-35-22-7-4-3-6-21(22)31-32-35/h3-4,6-9,13,15,17,24-25,36H,5,10-12,16H2,1-2H3,(H,30,37)/t17-,24+,25+/m0/s1
InChIKey	JGYYAYPDMIPQND-XNWMQKSCSA-N
XLogP	1.51
TPSA	166.29 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide?

The IUPAC name of 4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide (CID 71067209) is 4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide.

What is the SMILES notation for 4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide?

The canonical SMILES for 4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide is Cc1cn([C@H]2C[C@H](C)[C@@H](CO)O2)c(=O)n(CCCNC(=O)c2ccc(On3nnc4ccccc43)c(C#N)c2)c1=O.

What is the InChIKey of 4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide?

The InChIKey is JGYYAYPDMIPQND-XNWMQKSCSA-N. The full InChI is InChI=1S/C28H29N7O6/c1-17-12-25(40-24(17)16-36)34-15-18(2)27(38)33(28(34)39)11-5-10-30-26(37)19-8-9-23(20(13-19)14-29)41-35-22-7-4-3-6-21(22)31-32-35/h3-4,6-9,13,15,17,24-25,36H,5,10-12,16H2,1-2H3,(H,30,37)/t17-,24+,25+/m0/s1.

What are the key properties of 4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide?

4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide has a molecular weight of 559.58 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzotriazol-1-yloxy)-3-cyano-N-[3-[3-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide is sourced from PubChem (CID 71067209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).