N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide

C23H39N3O5 — CID 50997771

IUPACN-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide
SMILESCOc1ccc(CNCCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)cc1
InChIInChI=1S/C23H39N3O5/c1-17(28)25-20-15-26(21(16-27)23(30)22(20)29)13-7-5-3-4-6-12-24-14-18-8-10-19(31-2)11-9-18/h8-11,20-24,27,29-30H,3-7,12-16H2,1-2H3,(H,25,28)
InChIKeyAJNRULZAINFHHV-UHFFFAOYSA-N
MW437.58 g/mol
LogP0.64
Rot. Bonds13

About N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide

N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide (PubChem CID 50997771) has the molecular formula C23H39N3O5 and a molecular weight of 437.58 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide
PubChem CID50997771
Molecular FormulaC23H39N3O5
Molecular Weight437.58 g/mol
Exact Mass437.29
IUPAC NameN-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide
SMILESCOc1ccc(CNCCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)cc1
InChIInChI=1S/C23H39N3O5/c1-17(28)25-20-15-26(21(16-27)23(30)22(20)29)13-7-5-3-4-6-12-24-14-18-8-10-19(31-2)11-9-18/h8-11,20-24,27,29-30H,3-7,12-16H2,1-2H3,(H,25,28)
InChIKeyAJNRULZAINFHHV-UHFFFAOYSA-N
XLogP0.64
TPSA114.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide?
The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide (CID 50997771) is N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide is COc1ccc(CNCCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)cc1.
What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide?
The InChIKey is AJNRULZAINFHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O5/c1-17(28)25-20-15-26(21(16-27)23(30)22(20)29)13-7-5-3-4-6-12-24-14-18-8-10-19(31-2)11-9-18/h8-11,20-24,27,29-30H,3-7,12-16H2,1-2H3,(H,25,28).
What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide?
N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide has a molecular weight of 437.58 g/mol, XLogP of 0.64, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dihydroxy-6-(hydroxymethyl)-1-[7-[(4-methoxyphenyl)methylamino]heptyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 50997771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).