3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one

C29H45N3O3 — CID 123677423

IUPAC3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one
SMILESCCCCC(=O)C1=NC(CC(C)CC(=O)C2=NC(CCCC(=O)C3=NCCCC3)CCC2)CCC1
InChIInChI=1S/C29H45N3O3/c1-3-4-16-28(34)25-14-8-12-23(32-25)19-21(2)20-29(35)26-15-7-10-22(31-26)11-9-17-27(33)24-13-5-6-18-30-24/h21-23H,3-20H2,1-2H3
InChIKeyGWTLKNJCESGQML-UHFFFAOYSA-N
MW483.70 g/mol
LogP6.08
Rot. Bonds14

About 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one

3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one (PubChem CID 123677423) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one
PubChem CID123677423
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC Name3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one
SMILESCCCCC(=O)C1=NC(CC(C)CC(=O)C2=NC(CCCC(=O)C3=NCCCC3)CCC2)CCC1
InChIInChI=1S/C29H45N3O3/c1-3-4-16-28(34)25-14-8-12-23(32-25)19-21(2)20-29(35)26-15-7-10-22(31-26)11-9-17-27(33)24-13-5-6-18-30-24/h21-23H,3-20H2,1-2H3
InChIKeyGWTLKNJCESGQML-UHFFFAOYSA-N
XLogP6.08
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one?
The IUPAC name of 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one (CID 123677423) is 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one is CCCCC(=O)C1=NC(CC(C)CC(=O)C2=NC(CCCC(=O)C3=NCCCC3)CCC2)CCC1.
What is the InChIKey of 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one?
The InChIKey is GWTLKNJCESGQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-3-4-16-28(34)25-14-8-12-23(32-25)19-21(2)20-29(35)26-15-7-10-22(31-26)11-9-17-27(33)24-13-5-6-18-30-24/h21-23H,3-20H2,1-2H3.
What are the key properties of 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one?
3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one has a molecular weight of 483.70 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one is sourced from PubChem (CID 123677423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).