1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide

C31H37N5O4 — CID 45184457

IUPAC1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide
SMILESCOC(C)(C)CN1C(=O)c2cccc(N3CCCC(C(=O)N(C)C(C)c4cc(-c5ccccc5)n[nH]4)C3)c2C1=O
InChIInChI=1S/C31H37N5O4/c1-20(24-17-25(33-32-24)21-11-7-6-8-12-21)34(4)28(37)22-13-10-16-35(18-22)26-15-9-14-23-27(26)30(39)36(29(23)38)19-31(2,3)40-5/h6-9,11-12,14-15,17,20,22H,10,13,16,18-19H2,1-5H3,(H,32,33)
InChIKeyCNACAMIEHQLFKY-UHFFFAOYSA-N
MW543.67 g/mol
LogP4.53
Rot. Bonds8

About 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide

1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide (PubChem CID 45184457) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide
PubChem CID45184457
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide
SMILESCOC(C)(C)CN1C(=O)c2cccc(N3CCCC(C(=O)N(C)C(C)c4cc(-c5ccccc5)n[nH]4)C3)c2C1=O
InChIInChI=1S/C31H37N5O4/c1-20(24-17-25(33-32-24)21-11-7-6-8-12-21)34(4)28(37)22-13-10-16-35(18-22)26-15-9-14-23-27(26)30(39)36(29(23)38)19-31(2,3)40-5/h6-9,11-12,14-15,17,20,22H,10,13,16,18-19H2,1-5H3,(H,32,33)
InChIKeyCNACAMIEHQLFKY-UHFFFAOYSA-N
XLogP4.53
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.53
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

4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione
CID 133111057
1-(2-amino-2-oxoethyl)-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-4-carboxamide
CID 70719081
1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(1-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 45199213
(3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide
CID 125158807
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125173671
(3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 98336626
4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 98333302
4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 45198682
1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
CID 118755143
3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea
CID 125446420
(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide
CID 42332170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide (CID 45184457) is 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide is COC(C)(C)CN1C(=O)c2cccc(N3CCCC(C(=O)N(C)C(C)c4cc(-c5ccccc5)n[nH]4)C3)c2C1=O.
What is the InChIKey of 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is CNACAMIEHQLFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-20(24-17-25(33-32-24)21-11-7-6-8-12-21)34(4)28(37)22-13-10-16-35(18-22)26-15-9-14-23-27(26)30(39)36(29(23)38)19-31(2,3)40-5/h6-9,11-12,14-15,17,20,22H,10,13,16,18-19H2,1-5H3,(H,32,33).
What are the key properties of 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide?
1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 45184457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).