1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

C28H38N4O2 — CID 155984157

IUPAC1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCC(=O)N1[C@H]2CCCC[C@H]3N(C(=O)c4cc(C(C)(C)C)[nH]n4)[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C28H38N4O2/c1-18(33)31-22-17-28(5)24(31)13-9-10-14-25(28)32(21(22)15-19-11-7-6-8-12-19)26(34)20-16-23(30-29-20)27(2,3)4/h6-8,11-12,16,21-22,24-25H,9-10,13-15,17H2,1-5H3,(H,29,30)/t21-,22+,24+,25-,28+/m1/s1
InChIKeyFFQAYLVWILVGDA-RZZQBKOKSA-N
MW462.64 g/mol
LogP4.71
Rot. Bonds3

About 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (PubChem CID 155984157) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
PubChem CID155984157
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCC(=O)N1[C@H]2CCCC[C@H]3N(C(=O)c4cc(C(C)(C)C)[nH]n4)[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C28H38N4O2/c1-18(33)31-22-17-28(5)24(31)13-9-10-14-25(28)32(21(22)15-19-11-7-6-8-12-19)26(34)20-16-23(30-29-20)27(2,3)4/h6-8,11-12,16,21-22,24-25H,9-10,13-15,17H2,1-5H3,(H,29,30)/t21-,22+,24+,25-,28+/m1/s1
InChIKeyFFQAYLVWILVGDA-RZZQBKOKSA-N
XLogP4.71
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (CID 155984157) is 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is CC(=O)N1[C@H]2CCCC[C@H]3N(C(=O)c4cc(C(C)(C)C)[nH]n4)[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C.
What is the InChIKey of 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The InChIKey is FFQAYLVWILVGDA-RZZQBKOKSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-18(33)31-22-17-28(5)24(31)13-9-10-14-25(28)32(21(22)15-19-11-7-6-8-12-19)26(34)20-16-23(30-29-20)27(2,3)4/h6-8,11-12,16,21-22,24-25H,9-10,13-15,17H2,1-5H3,(H,29,30)/t21-,22+,24+,25-,28+/m1/s1.
What are the key properties of 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone has a molecular weight of 462.64 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is sourced from PubChem (CID 155984157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).