N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide

C23H36N4O — CID 42151618

IUPACN-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccnn1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C23H36N4O/c1-22(2,3)21(28)25-20-8-11-24-27(20)18-9-12-26(13-10-18)15-16-6-7-17-14-19(16)23(17,4)5/h6,8,11,17-19H,7,9-10,12-15H2,1-5H3,(H,25,28)/t17-,19-/m0/s1
InChIKeyWIRLSEQDOWJJIV-HKUYNNGSSA-N
MW384.57 g/mol
LogP4.50
Rot. Bonds4

About N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide

N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide (PubChem CID 42151618) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide
PubChem CID42151618
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC NameN-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccnn1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C23H36N4O/c1-22(2,3)21(28)25-20-8-11-24-27(20)18-9-12-26(13-10-18)15-16-6-7-17-14-19(16)23(17,4)5/h6,8,11,17-19H,7,9-10,12-15H2,1-5H3,(H,25,28)/t17-,19-/m0/s1
InChIKeyWIRLSEQDOWJJIV-HKUYNNGSSA-N
XLogP4.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide (CID 42151618) is N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccnn1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1.
What is the InChIKey of N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide?
The InChIKey is WIRLSEQDOWJJIV-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H36N4O/c1-22(2,3)21(28)25-20-8-11-24-27(20)18-9-12-26(13-10-18)15-16-6-7-17-14-19(16)23(17,4)5/h6,8,11,17-19H,7,9-10,12-15H2,1-5H3,(H,25,28)/t17-,19-/m0/s1.
What are the key properties of N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide?
N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide has a molecular weight of 384.57 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 42151618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).