(3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C27H29N5O3 — CID 26355845

IUPAC(3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(CCn3cccn3)C4=O)C2)cc1
InChIInChI=1S/C27H29N5O3/c1-19-8-10-20(11-9-19)17-28-25(33)21-5-3-13-30(18-21)23-7-2-6-22-24(23)27(35)32(26(22)34)16-15-31-14-4-12-29-31/h2,4,6-12,14,21H,3,5,13,15-18H2,1H3,(H,28,33)/t21-/m0/s1
InChIKeyVVGCHLJUNKVJQV-NRFANRHFSA-N
MW471.56 g/mol
LogP3.02
Rot. Bonds7

About (3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 26355845) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is (3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID26355845
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name(3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(CCn3cccn3)C4=O)C2)cc1
InChIInChI=1S/C27H29N5O3/c1-19-8-10-20(11-9-19)17-28-25(33)21-5-3-13-30(18-21)23-7-2-6-22-24(23)27(35)32(26(22)34)16-15-31-14-4-12-29-31/h2,4,6-12,14,21H,3,5,13,15-18H2,1H3,(H,28,33)/t21-/m0/s1
InChIKeyVVGCHLJUNKVJQV-NRFANRHFSA-N
XLogP3.02
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide
CID 45241845
(3R)-N-(2-methylpropyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 125159338
4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione
CID 45219847
(3S)-1-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 42472503
(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 125161822
(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide
CID 42448924
(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1R)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide
CID 42448923
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95115799
1-(4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50781580
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
N-[(4-ethylphenyl)methyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070369
(3R)-1-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 124755820

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 26355845) is (3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(CCn3cccn3)C4=O)C2)cc1.
What is the InChIKey of (3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is VVGCHLJUNKVJQV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-19-8-10-20(11-9-19)17-28-25(33)21-5-3-13-30(18-21)23-7-2-6-22-24(23)27(35)32(26(22)34)16-15-31-14-4-12-29-31/h2,4,6-12,14,21H,3,5,13,15-18H2,1H3,(H,28,33)/t21-/m0/s1.
What are the key properties of (3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 26355845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).