N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene

C34H46N4O — CID 142032939

IUPACN-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene
SMILESC=CC.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@@H]2CCC(N(C)C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C31H40N4O.C3H6/c1-3-35-30(22-28(32-35)20-24-10-6-4-7-11-24)26-16-18-34(19-17-26)23-25-14-15-29(21-25)33(2)31(36)27-12-8-5-9-13-27;1-3-2/h4-13,22,25-26,29H,3,14-21,23H2,1-2H3;3H,1H2,2H3/t25-,29?;/m1./s1
InChIKeyKBTWWYFLGANECB-JAJOJNMGSA-N
MW526.77 g/mol
LogP6.81
Rot. Bonds8

About N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene

N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene (PubChem CID 142032939) has the molecular formula C34H46N4O and a molecular weight of 526.77 g/mol. Its IUPAC name is N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene.

Molecular Properties

Compound NameN-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene
PubChem CID142032939
Molecular FormulaC34H46N4O
Molecular Weight526.77 g/mol
Exact Mass526.37
IUPAC NameN-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene
SMILESC=CC.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@@H]2CCC(N(C)C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C31H40N4O.C3H6/c1-3-35-30(22-28(32-35)20-24-10-6-4-7-11-24)26-16-18-34(19-17-26)23-25-14-15-29(21-25)33(2)31(36)27-12-8-5-9-13-27;1-3-2/h4-13,22,25-26,29H,3,14-21,23H2,1-2H3;3H,1H2,2H3/t25-,29?;/m1./s1
InChIKeyKBTWWYFLGANECB-JAJOJNMGSA-N
XLogP6.81
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid
CID 142033806
4-(3-benzyl-1-ethylpyrazol-5-yl)-1-ethylpiperidine
CID 142020526
(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid
CID 142020981
3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid
CID 142033398
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid
CID 59076705
(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid
CID 59076726
1-(cyclopentylmethyl)-4-[1-ethyl-3-[(4-methoxyphenyl)methyl]pyrazol-5-yl]piperidine
CID 142033319
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
CID 516363
3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664134
2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
CID 90810468
(2Z)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
CID 59904564

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene?
The IUPAC name of N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene (CID 142032939) is N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene.
What is the SMILES notation for N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene?
The canonical SMILES for N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene is C=CC.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@@H]2CCC(N(C)C(=O)c3ccccc3)C2)CC1.
What is the InChIKey of N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene?
The InChIKey is KBTWWYFLGANECB-JAJOJNMGSA-N. The full InChI is InChI=1S/C31H40N4O.C3H6/c1-3-35-30(22-28(32-35)20-24-10-6-4-7-11-24)26-16-18-34(19-17-26)23-25-14-15-29(21-25)33(2)31(36)27-12-8-5-9-13-27;1-3-2/h4-13,22,25-26,29H,3,14-21,23H2,1-2H3;3H,1H2,2H3/t25-,29?;/m1./s1.
What are the key properties of N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene?
N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene has a molecular weight of 526.77 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene is sourced from PubChem (CID 142032939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).