cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide

C37H50N6O4 — CID 170612425

IUPACcyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide
SMILESC1CCCC1.CC.CC(CCC(=O)NC=O)N1Cc2cc(C3CCN(Cc4ccc(C(=O)Nc5ccn[nH]5)cc4)CC3)ccc2C1=O
InChIInChI=1S/C30H34N6O4.C5H10.C2H6/c1-20(2-9-28(38)31-19-37)36-18-25-16-24(7-8-26(25)30(36)40)22-11-14-35(15-12-22)17-21-3-5-23(6-4-21)29(39)33-27-10-13-32-34-27;1-2-4-5-3-1;1-2/h3-8,10,13,16,19-20,22H,2,9,11-12,14-15,17-18H2,1H3,(H,31,37,38)(H2,32,33,34,39);1-5H2;1-2H3
InChIKeyIDYQYABZANXXOA-UHFFFAOYSA-N
MW642.85 g/mol
LogP6.42
Rot. Bonds10

About cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide

cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 170612425) has the molecular formula C37H50N6O4 and a molecular weight of 642.85 g/mol. Its IUPAC name is cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Namecyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide
PubChem CID170612425
Molecular FormulaC37H50N6O4
Molecular Weight642.85 g/mol
Exact Mass642.39
IUPAC Namecyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide
SMILESC1CCCC1.CC.CC(CCC(=O)NC=O)N1Cc2cc(C3CCN(Cc4ccc(C(=O)Nc5ccn[nH]5)cc4)CC3)ccc2C1=O
InChIInChI=1S/C30H34N6O4.C5H10.C2H6/c1-20(2-9-28(38)31-19-37)36-18-25-16-24(7-8-26(25)30(36)40)22-11-14-35(15-12-22)17-21-3-5-23(6-4-21)29(39)33-27-10-13-32-34-27;1-2-4-5-3-1;1-2/h3-8,10,13,16,19-20,22H,2,9,11-12,14-15,17-18H2,1H3,(H,31,37,38)(H2,32,33,34,39);1-5H2;1-2H3
InChIKeyIDYQYABZANXXOA-UHFFFAOYSA-N
XLogP6.42
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide (CID 170612425) is cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide is C1CCCC1.CC.CC(CCC(=O)NC=O)N1Cc2cc(C3CCN(Cc4ccc(C(=O)Nc5ccn[nH]5)cc4)CC3)ccc2C1=O.
What is the InChIKey of cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is IDYQYABZANXXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4.C5H10.C2H6/c1-20(2-9-28(38)31-19-37)36-18-25-16-24(7-8-26(25)30(36)40)22-11-14-35(15-12-22)17-21-3-5-23(6-4-21)29(39)33-27-10-13-32-34-27;1-2-4-5-3-1;1-2/h3-8,10,13,16,19-20,22H,2,9,11-12,14-15,17-18H2,1H3,(H,31,37,38)(H2,32,33,34,39);1-5H2;1-2H3.
What are the key properties of cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide?
cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 642.85 g/mol, XLogP of 6.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 170612425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).