N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide

C25H28N4O — CID 51038119

IUPACN-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc3c(c2)nc2n3CC3CCC(C2)N3C2CCC2)cc1
InChIInChI=1S/C25H28N4O/c1-16(30)26-19-8-5-17(6-9-19)18-7-12-24-23(13-18)27-25-14-21-10-11-22(15-28(24)25)29(21)20-3-2-4-20/h5-9,12-13,20-22H,2-4,10-11,14-15H2,1H3,(H,26,30)
InChIKeyIVILUBKNYLJOSL-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.60
Rot. Bonds3

About N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide

N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide (PubChem CID 51038119) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide
PubChem CID51038119
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc3c(c2)nc2n3CC3CCC(C2)N3C2CCC2)cc1
InChIInChI=1S/C25H28N4O/c1-16(30)26-19-8-5-17(6-9-19)18-7-12-24-23(13-18)27-25-14-21-10-11-22(15-28(24)25)29(21)20-3-2-4-20/h5-9,12-13,20-22H,2-4,10-11,14-15H2,1H3,(H,26,30)
InChIKeyIVILUBKNYLJOSL-UHFFFAOYSA-N
XLogP4.60
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene
CID 58189394
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
16-cyclobutyl-7-imidazo[1,2-a]pyridin-7-yl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene
CID 51038120
N-(2-cyclopropyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)acetamide
CID 29112310
N-[4-[1-cyclohexyl-5-(trifluoromethyl)benzimidazol-2-yl]phenyl]acetamide
CID 46886300
N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)acetamide
CID 4889634
3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
N-(4-acetamidophenyl)-1-cycloheptyl-5-oxopyrrolidine-3-carboxamide
CID 113185550
3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 159656599
1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
CID 58063987
2-cyclohexyl-N-(4-methylphenyl)-1-oxo-3,4-dihydropyrazino[1,2-a]benzimidazole-8-carboxamide
CID 53148781
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862

Frequently Asked Questions

What is the IUPAC name of N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide?
The IUPAC name of N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide (CID 51038119) is N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc3c(c2)nc2n3CC3CCC(C2)N3C2CCC2)cc1.
What is the InChIKey of N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide?
The InChIKey is IVILUBKNYLJOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-16(30)26-19-8-5-17(6-9-19)18-7-12-24-23(13-18)27-25-14-21-10-11-22(15-28(24)25)29(21)20-3-2-4-20/h5-9,12-13,20-22H,2-4,10-11,14-15H2,1H3,(H,26,30).
What are the key properties of N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide?
N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide has a molecular weight of 400.53 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(16-cyclobutyl-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraen-7-yl)phenyl]acetamide is sourced from PubChem (CID 51038119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).