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

C27H36N4O2 — CID 110141167

IUPAC1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
SMILESCCCCc1cc(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C(C)=O)n[nH]1
InChIInChI=1S/C27H36N4O2/c1-4-5-12-20-16-21(29-28-20)26(33)31-22(15-19-10-7-6-8-11-19)23-17-27(3)24(30(23)18(2)32)13-9-14-25(27)31/h6-8,10-11,16,22-25H,4-5,9,12-15,17H2,1-3H3,(H,28,29)/t22-,23-,24-,25+,27-/m0/s1
InChIKeyQVXGPVVWWVDXHA-WOKGGPCBSA-N
MW448.61 g/mol
LogP4.37
Rot. Bonds6

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

1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone (PubChem CID 110141167) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
PubChem CID110141167
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
SMILESCCCCc1cc(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C(C)=O)n[nH]1
InChIInChI=1S/C27H36N4O2/c1-4-5-12-20-16-21(29-28-20)26(33)31-22(15-19-10-7-6-8-11-19)23-17-27(3)24(30(23)18(2)32)13-9-14-25(27)31/h6-8,10-11,16,22-25H,4-5,9,12-15,17H2,1-3H3,(H,28,29)/t22-,23-,24-,25+,27-/m0/s1
InChIKeyQVXGPVVWWVDXHA-WOKGGPCBSA-N
XLogP4.37
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.37
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,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone (CID 110141167) is 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone is CCCCc1cc(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C(C)=O)n[nH]1.
What is the InChIKey of 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
The InChIKey is QVXGPVVWWVDXHA-WOKGGPCBSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-4-5-12-20-16-21(29-28-20)26(33)31-22(15-19-10-7-6-8-11-19)23-17-27(3)24(30(23)18(2)32)13-9-14-25(27)31/h6-8,10-11,16,22-25H,4-5,9,12-15,17H2,1-3H3,(H,28,29)/t22-,23-,24-,25+,27-/m0/s1.
What are the key properties of 1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone?
1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone has a molecular weight of 448.61 g/mol, XLogP of 4.37, 6 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,9S)-2-benzyl-3-(5-butyl-1H-pyrazole-3-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone is sourced from PubChem (CID 110141167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).