6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide

C32H45N3O5 — CID 3394116

IUPAC6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide
SMILESCC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CN3CCCCC3)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C32H45N3O5/c1-23-29(21-35-19-7-4-8-20-35)39-32(40-31(23)26-12-10-25(22-36)11-13-26)27-14-16-28(17-15-27)34-30(38)9-5-3-6-18-33-24(2)37/h10-17,23,29,31-32,36H,3-9,18-22H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyKTYYWMNTLMSVBK-UHFFFAOYSA-N
MW551.73 g/mol
LogP5.09
Rot. Bonds12

About 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide

6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 3394116) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

Compound Name6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide
PubChem CID3394116
Molecular FormulaC32H45N3O5
Molecular Weight551.73 g/mol
Exact Mass551.34
IUPAC Name6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide
SMILESCC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CN3CCCCC3)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C32H45N3O5/c1-23-29(21-35-19-7-4-8-20-35)39-32(40-31(23)26-12-10-25(22-36)11-13-26)27-14-16-28(17-15-27)34-30(38)9-5-3-6-18-33-24(2)37/h10-17,23,29,31-32,36H,3-9,18-22H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyKTYYWMNTLMSVBK-UHFFFAOYSA-N
XLogP5.09
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 6682711
6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3630276
6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3606751
6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6704307
6-acetamido-N-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
CID 4150194
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6705891
4-[[2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 5106076
5-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6688428
N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 5109302
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 4199071
[1-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 3477238
N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6688426

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide?
The IUPAC name of 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide (CID 3394116) is 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide.
What is the SMILES notation for 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide?
The canonical SMILES for 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CN3CCCCC3)C(C)C(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide?
The InChIKey is KTYYWMNTLMSVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-23-29(21-35-19-7-4-8-20-35)39-32(40-31(23)26-12-10-25(22-36)11-13-26)27-14-16-28(17-15-27)34-30(38)9-5-3-6-18-33-24(2)37/h10-17,23,29,31-32,36H,3-9,18-22H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide?
6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 551.73 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 3394116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).