2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide

C32H36N2O11 — CID 76684614

IUPAC2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21
InChIInChI=1S/C32H36N2O11/c1-33(2)26(37)13-34-20-11-16(5-9-22-27(38)31(42)29(40)24(14-35)44-22)3-7-18(20)19-8-4-17(12-21(19)34)6-10-23-28(39)32(43)30(41)25(15-36)45-23/h3-4,7-8,11-12,22-25,27-32,35-36,38-43H,13-15H2,1-2H3/t22-,23-,24-,25-,27-,28-,29-,30-,31-,32-/m1/s1
InChIKeyAKIUZTOSTUBWCS-MXHNOOILSA-N
MW624.64 g/mol
LogP-2.73
Rot. Bonds4

About 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide

2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide (PubChem CID 76684614) has the molecular formula C32H36N2O11 and a molecular weight of 624.64 g/mol. Its IUPAC name is 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide
PubChem CID76684614
Molecular FormulaC32H36N2O11
Molecular Weight624.64 g/mol
Exact Mass624.23
IUPAC Name2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21
InChIInChI=1S/C32H36N2O11/c1-33(2)26(37)13-34-20-11-16(5-9-22-27(38)31(42)29(40)24(14-35)44-22)3-7-18(20)19-8-4-17(12-21(19)34)6-10-23-28(39)32(43)30(41)25(15-36)45-23/h3-4,7-8,11-12,22-25,27-32,35-36,38-43H,13-15H2,1-2H3/t22-,23-,24-,25-,27-,28-,29-,30-,31-,32-/m1/s1
InChIKeyAKIUZTOSTUBWCS-MXHNOOILSA-N
XLogP-2.73
TPSA205.54 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 5-2.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide (CID 76684614) is 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21.
What is the InChIKey of 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide?
The InChIKey is AKIUZTOSTUBWCS-MXHNOOILSA-N. The full InChI is InChI=1S/C32H36N2O11/c1-33(2)26(37)13-34-20-11-16(5-9-22-27(38)31(42)29(40)24(14-35)44-22)3-7-18(20)19-8-4-17(12-21(19)34)6-10-23-28(39)32(43)30(41)25(15-36)45-23/h3-4,7-8,11-12,22-25,27-32,35-36,38-43H,13-15H2,1-2H3/t22-,23-,24-,25-,27-,28-,29-,30-,31-,32-/m1/s1.
What are the key properties of 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide?
2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide has a molecular weight of 624.64 g/mol, XLogP of -2.73, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 76684614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).