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

C29H33ClN4O3 — CID 110073499

IUPAC1-[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
SMILESCC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)COc2ccc(Cl)cc2)Cc2ccccc21
InChIInChI=1S/C29H33ClN4O3/c1-23(35)34-19-7-17-32(21-26-9-4-5-15-31-26)16-6-18-33(20-24-8-2-3-10-28(24)34)29(36)22-37-27-13-11-25(30)12-14-27/h2-5,8-15H,6-7,16-22H2,1H3
InChIKeySKALOWLYDRKYSA-UHFFFAOYSA-N
MW521.06 g/mol
LogP4.79
Rot. Bonds5

About 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

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 (PubChem CID 110073499) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110073499
Molecular FormulaC29H33ClN4O3
Molecular Weight521.06 g/mol
Exact Mass520.22
IUPAC Name1-[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
SMILESCC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)COc2ccc(Cl)cc2)Cc2ccccc21
InChIInChI=1S/C29H33ClN4O3/c1-23(35)34-19-7-17-32(21-26-9-4-5-15-31-26)16-6-18-33(20-24-8-2-3-10-28(24)34)29(36)22-37-27-13-11-25(30)12-14-27/h2-5,8-15H,6-7,16-22H2,1H3
InChIKeySKALOWLYDRKYSA-UHFFFAOYSA-N
XLogP4.79
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.06
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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]-3-(oxolan-2-yl)propan-1-one
CID 110073475
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
1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methoxyethanone
CID 110068252
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-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-(4-chlorophenoxy)ethanone
CID 110071478
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067882
1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
CID 110068240
1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 133070617
1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone
CID 110068653
2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29256748
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-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone
CID 133071045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)COc2ccc(Cl)cc2)Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is SKALOWLYDRKYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-23(35)34-19-7-17-32(21-26-9-4-5-15-31-26)16-6-18-33(20-24-8-2-3-10-28(24)34)29(36)22-37-27-13-11-25(30)12-14-27/h2-5,8-15H,6-7,16-22H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 521.06 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110073499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).