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

C26H31N3O7 — CID 143932871

IUPAC6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1c(C2C[C@H](O)[C@H](O)CC2NC(=O)c2cccc(CN3CCCC3)c2)cc2c(c1O)OCO2
InChIInChI=1S/C26H31N3O7/c27-25(33)22-17(10-21-24(23(22)32)36-13-35-21)16-9-19(30)20(31)11-18(16)28-26(34)15-5-3-4-14(8-15)12-29-6-1-2-7-29/h3-5,8,10,16,18-20,30-32H,1-2,6-7,9,11-13H2,(H2,27,33)(H,28,34)/t16?,18?,19-,20+/m0/s1
InChIKeyPSINOQAAVKZTLU-DXBWTPJFSA-N
MW497.55 g/mol
LogP1.21
Rot. Bonds6

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

6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (PubChem CID 143932871) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
PubChem CID143932871
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1c(C2C[C@H](O)[C@H](O)CC2NC(=O)c2cccc(CN3CCCC3)c2)cc2c(c1O)OCO2
InChIInChI=1S/C26H31N3O7/c27-25(33)22-17(10-21-24(23(22)32)36-13-35-21)16-9-19(30)20(31)11-18(16)28-26(34)15-5-3-4-14(8-15)12-29-6-1-2-7-29/h3-5,8,10,16,18-20,30-32H,1-2,6-7,9,11-13H2,(H2,27,33)(H,28,34)/t16?,18?,19-,20+/m0/s1
InChIKeyPSINOQAAVKZTLU-DXBWTPJFSA-N
XLogP1.21
TPSA154.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (CID 143932871) is 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-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(CN3CCCC3)c2)cc2c(c1O)OCO2.
What is the InChIKey of 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The InChIKey is PSINOQAAVKZTLU-DXBWTPJFSA-N. The full InChI is InChI=1S/C26H31N3O7/c27-25(33)22-17(10-21-24(23(22)32)36-13-35-21)16-9-19(30)20(31)11-18(16)28-26(34)15-5-3-4-14(8-15)12-29-6-1-2-7-29/h3-5,8,10,16,18-20,30-32H,1-2,6-7,9,11-13H2,(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-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 1.21, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 143932871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).