6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide

C33H39N3O9 — CID 145438414

IUPAC6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
SMILESO=C(N[C@@]1(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cn(Cc2ccc3ccccc3c2)c2cc(OCCN3CCOCC3)ccc12
InChIInChI=1S/C33H39N3O9/c37-19-28-29(39)30(40)33(20-38,32(42)45-28)34-31(41)26-18-36(17-21-5-6-22-3-1-2-4-23(22)15-21)27-16-24(7-8-25(26)27)44-14-11-35-9-12-43-13-10-35/h1-8,15-16,18,28-30,32,37-40,42H,9-14,17,19-20H2,(H,34,41)/t28-,29-,30+,32?,33-/m1/s1
InChIKeyXEJNRMCMLZDFHJ-YVYHBVODSA-N
MW621.69 g/mol
LogP0.45
Rot. Bonds10

About 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide

6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide (PubChem CID 145438414) has the molecular formula C33H39N3O9 and a molecular weight of 621.69 g/mol. Its IUPAC name is 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide.

Molecular Properties

Compound Name6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
PubChem CID145438414
Molecular FormulaC33H39N3O9
Molecular Weight621.69 g/mol
Exact Mass621.27
IUPAC Name6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
SMILESO=C(N[C@@]1(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cn(Cc2ccc3ccccc3c2)c2cc(OCCN3CCOCC3)ccc12
InChIInChI=1S/C33H39N3O9/c37-19-28-29(39)30(40)33(20-38,32(42)45-28)34-31(41)26-18-36(17-21-5-6-22-3-1-2-4-23(22)15-21)27-16-24(7-8-25(26)27)44-14-11-35-9-12-43-13-10-35/h1-8,15-16,18,28-30,32,37-40,42H,9-14,17,19-20H2,(H,34,41)/t28-,29-,30+,32?,33-/m1/s1
InChIKeyXEJNRMCMLZDFHJ-YVYHBVODSA-N
XLogP0.45
TPSA166.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide?
The IUPAC name of 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide (CID 145438414) is 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide.
What is the SMILES notation for 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide?
The canonical SMILES for 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide is O=C(N[C@@]1(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cn(Cc2ccc3ccccc3c2)c2cc(OCCN3CCOCC3)ccc12.
What is the InChIKey of 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide?
The InChIKey is XEJNRMCMLZDFHJ-YVYHBVODSA-N. The full InChI is InChI=1S/C33H39N3O9/c37-19-28-29(39)30(40)33(20-38,32(42)45-28)34-31(41)26-18-36(17-21-5-6-22-3-1-2-4-23(22)15-21)27-16-24(7-8-25(26)27)44-14-11-35-9-12-43-13-10-35/h1-8,15-16,18,28-30,32,37-40,42H,9-14,17,19-20H2,(H,34,41)/t28-,29-,30+,32?,33-/m1/s1.
What are the key properties of 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide?
6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide has a molecular weight of 621.69 g/mol, XLogP of 0.45, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-morpholin-4-ylethoxy)-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide is sourced from PubChem (CID 145438414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).