4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one

C26H36N4O7 — CID 134153012

IUPAC4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCn3cc(CCCCN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)nn3)ccc12
InChIInChI=1S/C26H36N4O7/c1-17-12-24(33)37-23-13-19(7-8-20(17)23)36-11-5-4-10-30-14-18(27-28-30)6-2-3-9-29-15-22(32)26(35)25(34)21(29)16-31/h7-8,12-14,21-22,25-26,31-32,34-35H,2-6,9-11,15-16H2,1H3/t21-,22+,25-,26-/m1/s1
InChIKeyVDPRGUYPFVCTHF-USXZWKKNSA-N
MW516.60 g/mol
LogP0.63
Rot. Bonds12

About 4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one

4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one (PubChem CID 134153012) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one
PubChem CID134153012
Molecular FormulaC26H36N4O7
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCn3cc(CCCCN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)nn3)ccc12
InChIInChI=1S/C26H36N4O7/c1-17-12-24(33)37-23-13-19(7-8-20(17)23)36-11-5-4-10-30-14-18(27-28-30)6-2-3-9-29-15-22(32)26(35)25(34)21(29)16-31/h7-8,12-14,21-22,25-26,31-32,34-35H,2-6,9-11,15-16H2,1H3/t21-,22+,25-,26-/m1/s1
InChIKeyVDPRGUYPFVCTHF-USXZWKKNSA-N
XLogP0.63
TPSA154.31 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one (CID 134153012) is 4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCCCCn3cc(CCCCN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one?
The InChIKey is VDPRGUYPFVCTHF-USXZWKKNSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-17-12-24(33)37-23-13-19(7-8-20(17)23)36-11-5-4-10-30-14-18(27-28-30)6-2-3-9-29-15-22(32)26(35)25(34)21(29)16-31/h7-8,12-14,21-22,25-26,31-32,34-35H,2-6,9-11,15-16H2,1H3/t21-,22+,25-,26-/m1/s1.
What are the key properties of 4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one?
4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one has a molecular weight of 516.60 g/mol, XLogP of 0.63, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-[4-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]triazol-1-yl]butoxy]chromen-2-one is sourced from PubChem (CID 134153012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).