1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C27H31N5O2 — CID 133073810

IUPAC1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2cccnc2C)Cc2ccccc21
InChIInChI=1S/C27H31N5O2/c1-21-25(11-7-14-28-21)27(34)31-18-17-30(20-24-10-5-6-13-29-24)15-8-16-32(22(2)33)26-12-4-3-9-23(26)19-31/h3-7,9-14H,8,15-20H2,1-2H3
InChIKeyYZVBXVVVWJACSV-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.69
Rot. Bonds3

About 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133073810) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID133073810
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2cccnc2C)Cc2ccccc21
InChIInChI=1S/C27H31N5O2/c1-21-25(11-7-14-28-21)27(34)31-18-17-30(20-24-10-5-6-13-29-24)15-8-16-32(22(2)33)26-12-4-3-9-23(26)19-31/h3-7,9-14H,8,15-20H2,1-2H3
InChIKeyYZVBXVVVWJACSV-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(4-chlorophenoxy)ethanone
CID 110073499
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 110064176
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one
CID 110073475
1-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133073334
1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110065573
1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 155993919
N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide
CID 133071574
1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133069910
(5-amino-2-methylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 120647849
1-[9-(2,4-dimethylpyrimidine-5-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991544
1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073323
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

Frequently Asked Questions

What is the IUPAC name of 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133073810) is 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2cccnc2C)Cc2ccccc21.
What is the InChIKey of 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is YZVBXVVVWJACSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-21-25(11-7-14-28-21)27(34)31-18-17-30(20-24-10-5-6-13-29-24)15-8-16-32(22(2)33)26-12-4-3-9-23(26)19-31/h3-7,9-14H,8,15-20H2,1-2H3.
What are the key properties of 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 457.58 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133073810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).