1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone

C23H36N4O2 — CID 169411018

IUPAC1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)N1CCCCC1)C2
InChIInChI=1S/C23H36N4O2/c1-17(2)9-10-23(22(29)25-12-5-4-6-13-25)15-19-7-8-20(23)27(19)21(28)16-26-14-11-24-18(26)3/h11,14,17,19-20H,4-10,12-13,15-16H2,1-3H3/t19-,20+,23+/m1/s1
InChIKeySLSGSLVKZWNESO-QTEQDKRBSA-N
MW400.57 g/mol
LogP3.39
Rot. Bonds6

About 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone

1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 169411018) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone
PubChem CID169411018
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)N1CCCCC1)C2
InChIInChI=1S/C23H36N4O2/c1-17(2)9-10-23(22(29)25-12-5-4-6-13-25)15-19-7-8-20(23)27(19)21(28)16-26-14-11-24-18(26)3/h11,14,17,19-20H,4-10,12-13,15-16H2,1-3H3/t19-,20+,23+/m1/s1
InChIKeySLSGSLVKZWNESO-QTEQDKRBSA-N
XLogP3.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone (CID 169411018) is 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone is Cc1nccn1CC(=O)N1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)N1CCCCC1)C2.
What is the InChIKey of 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone?
The InChIKey is SLSGSLVKZWNESO-QTEQDKRBSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-17(2)9-10-23(22(29)25-12-5-4-6-13-25)15-19-7-8-20(23)27(19)21(28)16-26-14-11-24-18(26)3/h11,14,17,19-20H,4-10,12-13,15-16H2,1-3H3/t19-,20+,23+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone?
1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 400.57 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-(3-methylbutyl)-2-(piperidine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 169411018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).