2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide

C37H46N4O11 — CID 90238434

IUPAC2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILESCN1CCN(CCNC(=O)Cn2c3cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c3ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)cc32)CC1
InChIInChI=1S/C37H46N4O11/c1-39-12-14-40(15-13-39)11-10-38-31(44)18-41-25-16-21(4-8-27-32(45)36(49)34(47)29(19-42)51-27)2-6-23(25)24-7-3-22(17-26(24)41)5-9-28-33(46)37(50)35(48)30(20-43)52-28/h2-3,6-7,16-17,27-30,32-37,42-43,45-50H,10-15,18-20H2,1H3,(H,38,44)/t27-,28-,29-,30-,32+,33+,34-,35-,36-,37?/m1/s1
InChIKeyQJUPQJWGWWQXIZ-PEBJYFFISA-N
MW722.79 g/mol
LogP-3.45
Rot. Bonds7

About 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide

2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide (PubChem CID 90238434) has the molecular formula C37H46N4O11 and a molecular weight of 722.79 g/mol. Its IUPAC name is 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
PubChem CID90238434
Molecular FormulaC37H46N4O11
Molecular Weight722.79 g/mol
Exact Mass722.32
IUPAC Name2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILESCN1CCN(CCNC(=O)Cn2c3cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c3ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)cc32)CC1
InChIInChI=1S/C37H46N4O11/c1-39-12-14-40(15-13-39)11-10-38-31(44)18-41-25-16-21(4-8-27-32(45)36(49)34(47)29(19-42)51-27)2-6-23(25)24-7-3-22(17-26(24)41)5-9-28-33(46)37(50)35(48)30(20-43)52-28/h2-3,6-7,16-17,27-30,32-37,42-43,45-50H,10-15,18-20H2,1H3,(H,38,44)/t27-,28-,29-,30-,32+,33+,34-,35-,36-,37?/m1/s1
InChIKeyQJUPQJWGWWQXIZ-PEBJYFFISA-N
XLogP-3.45
TPSA220.81 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.79
LogP ≤ 5-3.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide (CID 90238434) is 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide is CN1CCN(CCNC(=O)Cn2c3cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c3ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)cc32)CC1.
What is the InChIKey of 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is QJUPQJWGWWQXIZ-PEBJYFFISA-N. The full InChI is InChI=1S/C37H46N4O11/c1-39-12-14-40(15-13-39)11-10-38-31(44)18-41-25-16-21(4-8-27-32(45)36(49)34(47)29(19-42)51-27)2-6-23(25)24-7-3-22(17-26(24)41)5-9-28-33(46)37(50)35(48)30(20-43)52-28/h2-3,6-7,16-17,27-30,32-37,42-43,45-50H,10-15,18-20H2,1H3,(H,38,44)/t27-,28-,29-,30-,32+,33+,34-,35-,36-,37?/m1/s1.
What are the key properties of 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 722.79 g/mol, XLogP of -3.45, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]carbazol-9-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 90238434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).