1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one

C27H35N5O3 — CID 133068919

IUPAC1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
SMILESCOCC(=O)N1CCCN(C)CCN(C(=O)CCc2ccc3nc(C)[nH]c3c2)Cc2ccccc21
InChIInChI=1S/C27H35N5O3/c1-20-28-23-11-9-21(17-24(23)29-20)10-12-26(33)31-16-15-30(2)13-6-14-32(27(34)19-35-3)25-8-5-4-7-22(25)18-31/h4-5,7-9,11,17H,6,10,12-16,18-19H2,1-3H3,(H,28,29)
InChIKeyLHDMGHZIDZNQLP-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.15
Rot. Bonds5

About 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one

1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one (PubChem CID 133068919) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
PubChem CID133068919
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
SMILESCOCC(=O)N1CCCN(C)CCN(C(=O)CCc2ccc3nc(C)[nH]c3c2)Cc2ccccc21
InChIInChI=1S/C27H35N5O3/c1-20-28-23-11-9-21(17-24(23)29-20)10-12-26(33)31-16-15-30(2)13-6-14-32(27(34)19-35-3)25-8-5-4-7-22(25)18-31/h4-5,7-9,11,17H,6,10,12-16,18-19H2,1-3H3,(H,28,29)
InChIKeyLHDMGHZIDZNQLP-UHFFFAOYSA-N
XLogP3.15
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one with MolForge

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Related Compounds

5-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-1,3-dimethylbenzimidazol-2-one
CID 133071059
4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063895
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
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 74234087
1-[9-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133068606
3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 133068479
1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110064493
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-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133070499
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one?
The IUPAC name of 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one (CID 133068919) is 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one?
The canonical SMILES for 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one is COCC(=O)N1CCCN(C)CCN(C(=O)CCc2ccc3nc(C)[nH]c3c2)Cc2ccccc21.
What is the InChIKey of 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one?
The InChIKey is LHDMGHZIDZNQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-20-28-23-11-9-21(17-24(23)29-20)10-12-26(33)31-16-15-30(2)13-6-14-32(27(34)19-35-3)25-8-5-4-7-22(25)18-31/h4-5,7-9,11,17H,6,10,12-16,18-19H2,1-3H3,(H,28,29).
What are the key properties of 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one?
1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one has a molecular weight of 477.61 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyacetyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methyl-3H-benzimidazol-5-yl)propan-1-one is sourced from PubChem (CID 133068919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).