N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide

C28H26N6O7 — CID 102148745

IUPACN-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide
SMILESCc1cn([C@H]2C[C@H](n3cc(CNC(=O)Cc4cc(=O)oc5ccc6ccccc6c45)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C28H26N6O7/c1-15-12-33(28(39)30-27(15)38)24-10-20(22(14-35)40-24)34-13-18(31-32-34)11-29-23(36)8-17-9-25(37)41-21-7-6-16-4-2-3-5-19(16)26(17)21/h2-7,9,12-13,20,22,24,35H,8,10-11,14H2,1H3,(H,29,36)(H,30,38,39)/t20-,22+,24+/m0/s1
InChIKeyIWDUMAHISDPYGK-BGWNEDDSSA-N
MW558.55 g/mol
LogP1.08
Rot. Bonds7

About N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide

N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide (PubChem CID 102148745) has the molecular formula C28H26N6O7 and a molecular weight of 558.55 g/mol. Its IUPAC name is N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide.

Molecular Properties

Compound NameN-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide
PubChem CID102148745
Molecular FormulaC28H26N6O7
Molecular Weight558.55 g/mol
Exact Mass558.19
IUPAC NameN-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide
SMILESCc1cn([C@H]2C[C@H](n3cc(CNC(=O)Cc4cc(=O)oc5ccc6ccccc6c45)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C28H26N6O7/c1-15-12-33(28(39)30-27(15)38)24-10-20(22(14-35)40-24)34-13-18(31-32-34)11-29-23(36)8-17-9-25(37)41-21-7-6-16-4-2-3-5-19(16)26(17)21/h2-7,9,12-13,20,22,24,35H,8,10-11,14H2,1H3,(H,29,36)(H,30,38,39)/t20-,22+,24+/m0/s1
InChIKeyIWDUMAHISDPYGK-BGWNEDDSSA-N
XLogP1.08
TPSA174.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 50901449
1-[(4S,5S)-5-(hydroxymethyl)-4-(4-propyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118861454
[(2R,3R,5R)-2-[[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methylcarbamoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58079653
1-[(4S,5S)-5-(hydroxymethyl)-4-(4-pentyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118857050
1-[(2R,4S)-5-(hydroxymethyl)-4-(4-pyridin-2-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 46197453
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-quinolin-4-yltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 72712496
2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide
CID 127042852
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11341745
1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118857048
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,5S)-5-(hydroxymethyl)-4-(5-methyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145631
1-[2-[3-[4-[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]prop-2-ynoylamino]ethyl]piperidine-4-carboxylic acid
CID 177260691

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide?
The IUPAC name of N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide (CID 102148745) is N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide.
What is the SMILES notation for N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide?
The canonical SMILES for N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide is Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)Cc4cc(=O)oc5ccc6ccccc6c45)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide?
The InChIKey is IWDUMAHISDPYGK-BGWNEDDSSA-N. The full InChI is InChI=1S/C28H26N6O7/c1-15-12-33(28(39)30-27(15)38)24-10-20(22(14-35)40-24)34-13-18(31-32-34)11-29-23(36)8-17-9-25(37)41-21-7-6-16-4-2-3-5-19(16)26(17)21/h2-7,9,12-13,20,22,24,35H,8,10-11,14H2,1H3,(H,29,36)(H,30,38,39)/t20-,22+,24+/m0/s1.
What are the key properties of N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide?
N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide has a molecular weight of 558.55 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2-(3-oxobenzo[f]chromen-1-yl)acetamide is sourced from PubChem (CID 102148745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).