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

C26H34ClN3O4 — CID 110068252

IUPAC1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)COC)c2ccccc2C1
InChIInChI=1S/C26H34ClN3O4/c1-33-19-25(31)29-15-5-13-28(17-21-9-11-23(27)12-10-21)14-6-16-30(26(32)20-34-2)24-8-4-3-7-22(24)18-29/h3-4,7-12H,5-6,13-20H2,1-2H3
InChIKeyDEQBQOHJLLPPOR-UHFFFAOYSA-N
MW488.03 g/mol
LogP3.59
Rot. Bonds6

About 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

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 (PubChem CID 110068252) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methoxyethanone
PubChem CID110068252
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC Name1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)COC)c2ccccc2C1
InChIInChI=1S/C26H34ClN3O4/c1-33-19-25(31)29-15-5-13-28(17-21-9-11-23(27)12-10-21)14-6-16-30(26(32)20-34-2)24-8-4-3-7-22(24)18-29/h3-4,7-12H,5-6,13-20H2,1-2H3
InChIKeyDEQBQOHJLLPPOR-UHFFFAOYSA-N
XLogP3.59
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-(2-methoxyphenyl)ethanone
CID 110068240
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
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-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
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]-2-methylpropan-1-one
CID 110068698
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-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone
CID 133073039
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-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133067579
[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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)COC)c2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is DEQBQOHJLLPPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O4/c1-33-19-25(31)29-15-5-13-28(17-21-9-11-23(27)12-10-21)14-6-16-30(26(32)20-34-2)24-8-4-3-7-22(24)18-29/h3-4,7-12H,5-6,13-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 488.03 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110068252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).