6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide

C26H31N3O8 — CID 143932834

IUPAC6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1c(C2C[C@H](O)[C@H](O)CC2NC(=O)c2cccc(CN3CCOCC3)c2)cc2c(c1O)OCO2
InChIInChI=1S/C26H31N3O8/c27-25(33)22-17(10-21-24(23(22)32)37-13-36-21)16-9-19(30)20(31)11-18(16)28-26(34)15-3-1-2-14(8-15)12-29-4-6-35-7-5-29/h1-3,8,10,16,18-20,30-32H,4-7,9,11-13H2,(H2,27,33)(H,28,34)/t16?,18?,19-,20+/m0/s1
InChIKeyKDIXXKSGEYDZIG-DXBWTPJFSA-N
MW513.55 g/mol
LogP0.45
Rot. Bonds6

About 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide

6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (PubChem CID 143932834) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
PubChem CID143932834
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1c(C2C[C@H](O)[C@H](O)CC2NC(=O)c2cccc(CN3CCOCC3)c2)cc2c(c1O)OCO2
InChIInChI=1S/C26H31N3O8/c27-25(33)22-17(10-21-24(23(22)32)37-13-36-21)16-9-19(30)20(31)11-18(16)28-26(34)15-3-1-2-14(8-15)12-29-4-6-35-7-5-29/h1-3,8,10,16,18-20,30-32H,4-7,9,11-13H2,(H2,27,33)(H,28,34)/t16?,18?,19-,20+/m0/s1
InChIKeyKDIXXKSGEYDZIG-DXBWTPJFSA-N
XLogP0.45
TPSA163.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (CID 143932834) is 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is NC(=O)c1c(C2C[C@H](O)[C@H](O)CC2NC(=O)c2cccc(CN3CCOCC3)c2)cc2c(c1O)OCO2.
What is the InChIKey of 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The InChIKey is KDIXXKSGEYDZIG-DXBWTPJFSA-N. The full InChI is InChI=1S/C26H31N3O8/c27-25(33)22-17(10-21-24(23(22)32)37-13-36-21)16-9-19(30)20(31)11-18(16)28-26(34)15-3-1-2-14(8-15)12-29-4-6-35-7-5-29/h1-3,8,10,16,18-20,30-32H,4-7,9,11-13H2,(H2,27,33)(H,28,34)/t16?,18?,19-,20+/m0/s1.
What are the key properties of 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 0.45, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 143932834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).