2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one

C30H44N4O2 — CID 133065864

IUPAC2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
SMILESCC(C)CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)C(N)CC(C)C)Cc2ccccc21
InChIInChI=1S/C30H44N4O2/c1-23(2)19-27(31)30(36)33-18-17-32(21-25-11-6-5-7-12-25)15-10-16-34(29(35)20-24(3)4)28-14-9-8-13-26(28)22-33/h5-9,11-14,23-24,27H,10,15-22,31H2,1-4H3
InChIKeyRKZOJGZCABQXSQ-UHFFFAOYSA-N
MW492.71 g/mol
LogP4.67
Rot. Bonds7

About 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one

2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one (PubChem CID 133065864) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
PubChem CID133065864
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
SMILESCC(C)CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)C(N)CC(C)C)Cc2ccccc21
InChIInChI=1S/C30H44N4O2/c1-23(2)19-27(31)30(36)33-18-17-32(21-25-11-6-5-7-12-25)15-10-16-34(29(35)20-24(3)4)28-14-9-8-13-26(28)22-33/h5-9,11-14,23-24,27H,10,15-22,31H2,1-4H3
InChIKeyRKZOJGZCABQXSQ-UHFFFAOYSA-N
XLogP4.67
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110074555
1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110074575
(2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one
CID 110074344
(2S)-2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119857356
(2S)-1-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-4-methylsulfanylbutan-1-one
CID 133066161
(2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one
CID 133066100
3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 155991527
3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
CID 64896822
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 133071491
(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one
CID 133067228
1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110065044

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one?
The IUPAC name of 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one (CID 133065864) is 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one?
The canonical SMILES for 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one is CC(C)CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)C(N)CC(C)C)Cc2ccccc21.
What is the InChIKey of 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one?
The InChIKey is RKZOJGZCABQXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O2/c1-23(2)19-27(31)30(36)33-18-17-32(21-25-11-6-5-7-12-25)15-10-16-34(29(35)20-24(3)4)28-14-9-8-13-26(28)22-33/h5-9,11-14,23-24,27H,10,15-22,31H2,1-4H3.
What are the key properties of 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one?
2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one has a molecular weight of 492.71 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one is sourced from PubChem (CID 133065864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).