2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide

C26H38N4O9 — CID 171352575

IUPAC2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(C)n1nc(C(=O)NC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H32N4O3.C4H6O6/c1-16(2)26-19-6-4-3-5-18(19)20(24-26)21(27)23-17-7-11-25(12-8-17)15-22(28)9-13-29-14-10-22;5-1(3(7)8)2(6)4(9)10/h3-6,16-17,28H,7-15H2,1-2H3,(H,23,27);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZZTMDHKVAHWRKS-UHFFFAOYSA-N
MW550.61 g/mol
LogP0.23
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide

2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide (PubChem CID 171352575) has the molecular formula C26H38N4O9 and a molecular weight of 550.61 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
PubChem CID171352575
Molecular FormulaC26H38N4O9
Molecular Weight550.61 g/mol
Exact Mass550.26
IUPAC Name2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(C)n1nc(C(=O)NC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H32N4O3.C4H6O6/c1-16(2)26-19-6-4-3-5-18(19)20(24-26)21(27)23-17-7-11-25(12-8-17)15-22(28)9-13-29-14-10-22;5-1(3(7)8)2(6)4(9)10/h3-6,16-17,28H,7-15H2,1-2H3,(H,23,27);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZZTMDHKVAHWRKS-UHFFFAOYSA-N
XLogP0.23
TPSA194.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide?
The IUPAC name of 2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide (CID 171352575) is 2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide is CC(C)n1nc(C(=O)NC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide?
The InChIKey is ZZTMDHKVAHWRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.C4H6O6/c1-16(2)26-19-6-4-3-5-18(19)20(24-26)21(27)23-17-7-11-25(12-8-17)15-22(28)9-13-29-14-10-22;5-1(3(7)8)2(6)4(9)10/h3-6,16-17,28H,7-15H2,1-2H3,(H,23,27);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide?
2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 0.23, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide is sourced from PubChem (CID 171352575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).