N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide

C20H26ClN3O2 — CID 167257713

IUPACN-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide
SMILESC=C(CCC(C)N1Cc2cc(C3CCNCC3Cl)ccc2C1=O)NC=O
InChIInChI=1S/C20H26ClN3O2/c1-13(23-12-25)3-4-14(2)24-11-16-9-15(5-6-18(16)20(24)26)17-7-8-22-10-19(17)21/h5-6,9,12,14,17,19,22H,1,3-4,7-8,10-11H2,2H3,(H,23,25)
InChIKeyDUJRXSBWCDZECN-UHFFFAOYSA-N
MW375.90 g/mol
LogP2.76
Rot. Bonds7

About N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide

N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide (PubChem CID 167257713) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide.

Molecular Properties

Compound NameN-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide
PubChem CID167257713
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC NameN-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide
SMILESC=C(CCC(C)N1Cc2cc(C3CCNCC3Cl)ccc2C1=O)NC=O
InChIInChI=1S/C20H26ClN3O2/c1-13(23-12-25)3-4-14(2)24-11-16-9-15(5-6-18(16)20(24)26)17-7-8-22-10-19(17)21/h5-6,9,12,14,17,19,22H,1,3-4,7-8,10-11H2,2H3,(H,23,25)
InChIKeyDUJRXSBWCDZECN-UHFFFAOYSA-N
XLogP2.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-butan-2-yl-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 177161201
CID 169191001
CID 169191001
3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide
CID 169190998
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
CID 169190740
CID 169190740
4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide
CID 156527999
4-(6-amino-3-oxo-1H-isoindol-2-yl)pentanamide
CID 22093158
1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene
CID 168961728
N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide
CID 170070661
2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 166694732
N-methyl-5-oxo-4-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 142407969
4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
CID 162439156

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide?
The IUPAC name of N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide (CID 167257713) is N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide.
What is the SMILES notation for N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide?
The canonical SMILES for N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide is C=C(CCC(C)N1Cc2cc(C3CCNCC3Cl)ccc2C1=O)NC=O.
What is the InChIKey of N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide?
The InChIKey is DUJRXSBWCDZECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-13(23-12-25)3-4-14(2)24-11-16-9-15(5-6-18(16)20(24)26)17-7-8-22-10-19(17)21/h5-6,9,12,14,17,19,22H,1,3-4,7-8,10-11H2,2H3,(H,23,25).
What are the key properties of N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide?
N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide has a molecular weight of 375.90 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide is sourced from PubChem (CID 167257713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).