3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide

C26H36FN3O6 — CID 130434036

IUPAC3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
SMILESCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1C(C(=O)N2CCCC(F)C2)CC2CCCCC21
InChIInChI=1S/C26H36FN3O6/c1-15(28-24(34)23(33)12-16-8-9-21(31)22(32)11-16)25(35)30-19-7-3-2-5-17(19)13-20(30)26(36)29-10-4-6-18(27)14-29/h8-9,11,15,17-20,23,31-33H,2-7,10,12-14H2,1H3,(H,28,34)
InChIKeyDZEOQQNFDXBXMU-UHFFFAOYSA-N
MW505.59 g/mol
LogP1.63
Rot. Bonds6

About 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide

3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide (PubChem CID 130434036) has the molecular formula C26H36FN3O6 and a molecular weight of 505.59 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
PubChem CID130434036
Molecular FormulaC26H36FN3O6
Molecular Weight505.59 g/mol
Exact Mass505.26
IUPAC Name3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
SMILESCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1C(C(=O)N2CCCC(F)C2)CC2CCCCC21
InChIInChI=1S/C26H36FN3O6/c1-15(28-24(34)23(33)12-16-8-9-21(31)22(32)11-16)25(35)30-19-7-3-2-5-17(19)13-20(30)26(36)29-10-4-6-18(27)14-29/h8-9,11,15,17-20,23,31-33H,2-7,10,12-14H2,1H3,(H,28,34)
InChIKeyDZEOQQNFDXBXMU-UHFFFAOYSA-N
XLogP1.63
TPSA130.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide (CID 130434036) is 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide is CC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1C(C(=O)N2CCCC(F)C2)CC2CCCCC21.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide?
The InChIKey is DZEOQQNFDXBXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O6/c1-15(28-24(34)23(33)12-16-8-9-21(31)22(32)11-16)25(35)30-19-7-3-2-5-17(19)13-20(30)26(36)29-10-4-6-18(27)14-29/h8-9,11,15,17-20,23,31-33H,2-7,10,12-14H2,1H3,(H,28,34).
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide?
3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide has a molecular weight of 505.59 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 130434036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).