1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

C27H36N4O2 — CID 110140781

IUPAC1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
SMILESCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C27H36N4O2/c1-17(32)30-20(14-18-10-7-6-8-11-18)21-16-27(5)23(30)12-9-13-24(27)31(21)25(33)19-15-22(29-28-19)26(2,3)4/h6-8,10-11,15,20-21,23-24H,9,12-14,16H2,1-5H3,(H,28,29)/t20-,21-,23+,24-,27+/m0/s1
InChIKeyKUXQUKSDAJAAGZ-OUANPOPISA-N
MW448.61 g/mol
LogP4.32
Rot. Bonds3

About 1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (PubChem CID 110140781) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
PubChem CID110140781
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
SMILESCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C27H36N4O2/c1-17(32)30-20(14-18-10-7-6-8-11-18)21-16-27(5)23(30)12-9-13-24(27)31(21)25(33)19-15-22(29-28-19)26(2,3)4/h6-8,10-11,15,20-21,23-24H,9,12-14,16H2,1-5H3,(H,28,29)/t20-,21-,23+,24-,27+/m0/s1
InChIKeyKUXQUKSDAJAAGZ-OUANPOPISA-N
XLogP4.32
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (CID 110140781) is 1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The InChIKey is KUXQUKSDAJAAGZ-OUANPOPISA-N. The full InChI is InChI=1S/C27H36N4O2/c1-17(32)30-20(14-18-10-7-6-8-11-18)21-16-27(5)23(30)12-9-13-24(27)31(21)25(33)19-15-22(29-28-19)26(2,3)4/h6-8,10-11,15,20-21,23-24H,9,12-14,16H2,1-5H3,(H,28,29)/t20-,21-,23+,24-,27+/m0/s1.
What are the key properties of 1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone has a molecular weight of 448.61 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,8S,9R)-2-benzyl-11-(5-tert-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is sourced from PubChem (CID 110140781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).