1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate

C32H34N6O9 — CID 132519251

IUPAC1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(COC(=O)CCC(=O)Oc2ccc3[nH]c4c(C)c5ccncc5c(C)c4c3c2)nn1
InChIInChI=1S/C32H34N6O9/c1-15-22-11-33-9-8-20(22)16(2)28-27(15)21-10-19(4-5-23(21)35-28)46-26(42)7-6-25(41)45-14-18-12-38(37-36-18)32-29(34-17(3)40)31(44)30(43)24(13-39)47-32/h4-5,8-12,24,29-32,35,39,43-44H,6-7,13-14H2,1-3H3,(H,34,40)/t24-,29-,30-,31-,32-/m1/s1
InChIKeyXMQYEBUDFZDUHG-UURVSRAKSA-N
MW646.66 g/mol
LogP1.62
Rot. Bonds9

About 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate

1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate (PubChem CID 132519251) has the molecular formula C32H34N6O9 and a molecular weight of 646.66 g/mol. Its IUPAC name is 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate.

Molecular Properties

Compound Name1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate
PubChem CID132519251
Molecular FormulaC32H34N6O9
Molecular Weight646.66 g/mol
Exact Mass646.24
IUPAC Name1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(COC(=O)CCC(=O)Oc2ccc3[nH]c4c(C)c5ccncc5c(C)c4c3c2)nn1
InChIInChI=1S/C32H34N6O9/c1-15-22-11-33-9-8-20(22)16(2)28-27(15)21-10-19(4-5-23(21)35-28)46-26(42)7-6-25(41)45-14-18-12-38(37-36-18)32-29(34-17(3)40)31(44)30(43)24(13-39)47-32/h4-5,8-12,24,29-32,35,39,43-44H,6-7,13-14H2,1-3H3,(H,34,40)/t24-,29-,30-,31-,32-/m1/s1
InChIKeyXMQYEBUDFZDUHG-UURVSRAKSA-N
XLogP1.62
TPSA211.01 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxy]-7-oxoheptanoic acid;hydrochloride
CID 10252718
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-phenyltriazol-1-yl)oxan-3-yl]acetamide
CID 53348501
(E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide
CID 53348504
(2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate
CID 70687166
(2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70687169
(2S,3R,4R,5S)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70693428
[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate
CID 71497105
[2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate
CID 102336419
[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 3-aminobenzoate
CID 71497104
5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carbaldehyde
CID 11807891
[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 2-aminobenzoate
CID 71497036
(2R,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174258872

Frequently Asked Questions

What is the IUPAC name of 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate?
The IUPAC name of 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate (CID 132519251) is 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate.
What is the SMILES notation for 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate?
The canonical SMILES for 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(COC(=O)CCC(=O)Oc2ccc3[nH]c4c(C)c5ccncc5c(C)c4c3c2)nn1.
What is the InChIKey of 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate?
The InChIKey is XMQYEBUDFZDUHG-UURVSRAKSA-N. The full InChI is InChI=1S/C32H34N6O9/c1-15-22-11-33-9-8-20(22)16(2)28-27(15)21-10-19(4-5-23(21)35-28)46-26(42)7-6-25(41)45-14-18-12-38(37-36-18)32-29(34-17(3)40)31(44)30(43)24(13-39)47-32/h4-5,8-12,24,29-32,35,39,43-44H,6-7,13-14H2,1-3H3,(H,34,40)/t24-,29-,30-,31-,32-/m1/s1.
What are the key properties of 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate?
1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate has a molecular weight of 646.66 g/mol, XLogP of 1.62, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate is sourced from PubChem (CID 132519251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).