1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone

C29H38ClN3O3 — CID 110068653

IUPAC1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CCCC2)Cc2ccccc21
InChIInChI=1S/C29H38ClN3O3/c1-36-22-28(34)33-19-7-17-31(20-23-12-14-26(30)15-13-23)16-6-18-32(29(35)24-8-2-3-9-24)21-25-10-4-5-11-27(25)33/h4-5,10-15,24H,2-3,6-9,16-22H2,1H3
InChIKeyCZUBZOYSBHQOMI-UHFFFAOYSA-N
MW512.09 g/mol
LogP5.13
Rot. Bonds5

About 1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone

1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone (PubChem CID 110068653) has the molecular formula C29H38ClN3O3 and a molecular weight of 512.09 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone
PubChem CID110068653
Molecular FormulaC29H38ClN3O3
Molecular Weight512.09 g/mol
Exact Mass511.26
IUPAC Name1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CCCC2)Cc2ccccc21
InChIInChI=1S/C29H38ClN3O3/c1-36-22-28(34)33-19-7-17-31(20-23-12-14-26(30)15-13-23)16-6-18-32(29(35)24-8-2-3-9-24)21-25-10-4-5-11-27(25)33/h4-5,10-15,24H,2-3,6-9,16-22H2,1H3
InChIKeyCZUBZOYSBHQOMI-UHFFFAOYSA-N
XLogP5.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.09
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone with MolForge

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Related Compounds

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-[9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 110065613
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-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one
CID 110068698
1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-phenylpropan-1-one
CID 110068176
1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-4,4,4-trifluorobutan-1-one
CID 110068190
1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone
CID 110071939
[6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone
CID 110075787
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
[6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone
CID 110068701
1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133073158
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone?
The IUPAC name of 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) is 1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone is COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CCCC2)Cc2ccccc21.
What is the InChIKey of 1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone?
The InChIKey is CZUBZOYSBHQOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O3/c1-36-22-28(34)33-19-7-17-31(20-23-12-14-26(30)15-13-23)16-6-18-32(29(35)24-8-2-3-9-24)21-25-10-4-5-11-27(25)33/h4-5,10-15,24H,2-3,6-9,16-22H2,1H3.
What are the key properties of 1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone?
1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone has a molecular weight of 512.09 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone is sourced from PubChem (CID 110068653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).