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

C23H36N4O — CID 42346738

IUPACN-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C23H36N4O/c1-16(2)13-22(28)25-21-7-10-24-27(21)19-8-11-26(12-9-19)15-17-5-6-18-14-20(17)23(18,3)4/h5,7,10,16,18-20H,6,8-9,11-15H2,1-4H3,(H,25,28)/t18-,20-/m0/s1
InChIKeyYKWVBYFHEIBXRE-ICSRJNTNSA-N
MW384.57 g/mol
LogP4.50
Rot. Bonds6

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

N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (PubChem CID 42346738) 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]-3-methylbutanamide.

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]-3-methylbutanamide
PubChem CID42346738
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]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C23H36N4O/c1-16(2)13-22(28)25-21-7-10-24-27(21)19-8-11-26(12-9-19)15-17-5-6-18-14-20(17)23(18,3)4/h5,7,10,16,18-20H,6,8-9,11-15H2,1-4H3,(H,25,28)/t18-,20-/m0/s1
InChIKeyYKWVBYFHEIBXRE-ICSRJNTNSA-N
XLogP4.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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]-3-methylbutanamide with MolForge

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Related Compounds

N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
CID 24818932
N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
CID 44543677
N-{1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
CID 25365653
N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
CID 25370656
3-methyl-N-(1-{1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide
CID 25454434
N-[2-[1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
CID 26327196
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
N-(1-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide
CID 42193242
N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopentanecarboxamide
CID 42305294
N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
CID 42346225
N-[1-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide
CID 42567701
N-{1-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide
CID 42595274

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]-3-methylbutanamide?
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]-3-methylbutanamide (CID 42346738) is N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.
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]-3-methylbutanamide?
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]-3-methylbutanamide is CC(C)CC(=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]-3-methylbutanamide?
The InChIKey is YKWVBYFHEIBXRE-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H36N4O/c1-16(2)13-22(28)25-21-7-10-24-27(21)19-8-11-26(12-9-19)15-17-5-6-18-14-20(17)23(18,3)4/h5,7,10,16,18-20H,6,8-9,11-15H2,1-4H3,(H,25,28)/t18-,20-/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]-3-methylbutanamide?
N-[2-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide has a molecular weight of 384.57 g/mol, XLogP of 4.50, 6 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]-3-methylbutanamide is sourced from PubChem (CID 42346738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).