6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide

C25H24N2O7 — CID 143932841

IUPAC6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1c(C2CC(O)C(O)CC2NC(=O)c2ccc3ccccc3c2)cc2c(c1O)OCO2
InChIInChI=1S/C25H24N2O7/c26-24(31)21-16(9-20-23(22(21)30)34-11-33-20)15-8-18(28)19(29)10-17(15)27-25(32)14-6-5-12-3-1-2-4-13(12)7-14/h1-7,9,15,17-19,28-30H,8,10-11H2,(H2,26,31)(H,27,32)
InChIKeyLXSTVTHCVDDQHW-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.77
Rot. Bonds4

About 6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide

6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (PubChem CID 143932841) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is 6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
PubChem CID143932841
Molecular FormulaC25H24N2O7
Molecular Weight464.47 g/mol
Exact Mass464.16
IUPAC Name6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1c(C2CC(O)C(O)CC2NC(=O)c2ccc3ccccc3c2)cc2c(c1O)OCO2
InChIInChI=1S/C25H24N2O7/c26-24(31)21-16(9-20-23(22(21)30)34-11-33-20)15-8-18(28)19(29)10-17(15)27-25(32)14-6-5-12-3-1-2-4-13(12)7-14/h1-7,9,15,17-19,28-30H,8,10-11H2,(H2,26,31)(H,27,32)
InChIKeyLXSTVTHCVDDQHW-UHFFFAOYSA-N
XLogP1.77
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (CID 143932841) is 6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is NC(=O)c1c(C2CC(O)C(O)CC2NC(=O)c2ccc3ccccc3c2)cc2c(c1O)OCO2.
What is the InChIKey of 6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The InChIKey is LXSTVTHCVDDQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7/c26-24(31)21-16(9-20-23(22(21)30)34-11-33-20)15-8-18(28)19(29)10-17(15)27-25(32)14-6-5-12-3-1-2-4-13(12)7-14/h1-7,9,15,17-19,28-30H,8,10-11H2,(H2,26,31)(H,27,32).
What are the key properties of 6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 143932841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).