2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide

C32H45N5O4 — CID 133071909

IUPAC2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide
SMILESCC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cccn(CC(=O)NC3CCCCC3)c2=O)Cc2ccccc21
InChIInChI=1S/C32H45N5O4/c1-24(2)21-34-16-10-18-37(25(3)38)29-15-8-7-11-26(29)22-36(20-19-34)32(41)28-14-9-17-35(31(28)40)23-30(39)33-27-12-5-4-6-13-27/h7-9,11,14-15,17,24,27H,4-6,10,12-13,16,18-23H2,1-3H3,(H,33,39)
InChIKeyJYVFZVIWNOQAQT-UHFFFAOYSA-N
MW563.74 g/mol
LogP3.65
Rot. Bonds6

About 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide

2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide (PubChem CID 133071909) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide
PubChem CID133071909
Molecular FormulaC32H45N5O4
Molecular Weight563.74 g/mol
Exact Mass563.35
IUPAC Name2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide
SMILESCC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cccn(CC(=O)NC3CCCCC3)c2=O)Cc2ccccc21
InChIInChI=1S/C32H45N5O4/c1-24(2)21-34-16-10-18-37(25(3)38)29-15-8-7-11-26(29)22-36(20-19-34)32(41)28-14-9-17-35(31(28)40)23-30(39)33-27-12-5-4-6-13-27/h7-9,11,14-15,17,24,27H,4-6,10,12-13,16,18-23H2,1-3H3,(H,33,39)
InChIKeyJYVFZVIWNOQAQT-UHFFFAOYSA-N
XLogP3.65
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide with MolForge

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Related Compounds

CID 943545
CID 943545
CID 9911821
CID 9911821
CID 44248189
CID 44248189
CID 44248313
CID 44248313
CID 44248321
CID 44248321
CID 44248921
CID 44248921
CID 46911790
CID 46911790
CID 118735884
CID 118735884
CID 939075
CID 939075
CID 947598
CID 947598
CID 2806925
CID 2806925
CID 3231354
CID 3231354

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide (CID 133071909) is 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide is CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cccn(CC(=O)NC3CCCCC3)c2=O)Cc2ccccc21.
What is the InChIKey of 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide?
The InChIKey is JYVFZVIWNOQAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-24(2)21-34-16-10-18-37(25(3)38)29-15-8-7-11-26(29)22-36(20-19-34)32(41)28-14-9-17-35(31(28)40)23-30(39)33-27-12-5-4-6-13-27/h7-9,11,14-15,17,24,27H,4-6,10,12-13,16,18-23H2,1-3H3,(H,33,39).
What are the key properties of 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide?
2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide has a molecular weight of 563.74 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-2-oxo-1-pyridinyl]-N-cyclohexylacetamide is sourced from PubChem (CID 133071909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).