1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C33H45N5O2 — CID 133071097

IUPAC1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(CC(C)C)CCCN(C(=O)Cc2ccccc2)c2ccccc2C1
InChIInChI=1S/C33H45N5O2/c1-25(2)23-36-18-11-19-38(33(40)22-28-12-7-6-8-13-28)31-15-10-9-14-29(31)24-37(21-20-36)32(39)17-16-30-26(3)34-35(5)27(30)4/h6-10,12-15,25H,11,16-24H2,1-5H3
InChIKeyKMHUJSVZSZZHCG-UHFFFAOYSA-N
MW543.76 g/mol
LogP4.94
Rot. Bonds7

About 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 133071097) has the molecular formula C33H45N5O2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID133071097
Molecular FormulaC33H45N5O2
Molecular Weight543.76 g/mol
Exact Mass543.36
IUPAC Name1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(CC(C)C)CCCN(C(=O)Cc2ccccc2)c2ccccc2C1
InChIInChI=1S/C33H45N5O2/c1-25(2)23-36-18-11-19-38(33(40)22-28-12-7-6-8-13-28)31-15-10-9-14-29(31)24-37(21-20-36)32(39)17-16-30-26(3)34-35(5)27(30)4/h6-10,12-15,25H,11,16-24H2,1-5H3
InChIKeyKMHUJSVZSZZHCG-UHFFFAOYSA-N
XLogP4.94
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.76
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Related Compounds

1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133067978
3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 155991571
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
2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110074393
1-[9-(2,4-dimethylpyrimidine-5-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991544
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 38765548
1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991535
1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991557
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
2-(2-methylpropyl)-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
CID 154579813
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51290076
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 133071097) is 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCN(CC(C)C)CCCN(C(=O)Cc2ccccc2)c2ccccc2C1.
What is the InChIKey of 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is KMHUJSVZSZZHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O2/c1-25(2)23-36-18-11-19-38(33(40)22-28-12-7-6-8-13-28)31-15-10-9-14-29(31)24-37(21-20-36)32(39)17-16-30-26(3)34-35(5)27(30)4/h6-10,12-15,25H,11,16-24H2,1-5H3.
What are the key properties of 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 543.76 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 133071097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).