2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C30H34Cl2N4O3 — CID 166701198

IUPAC2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1Cc2c(CCCCN3CCC(C#N)(c4cc(Cl)cc(Cl)c4)CC3)cccc2C1=O
InChIInChI=1S/C30H34Cl2N4O3/c1-2-6-27(28(38)34-20-37)36-18-26-21(8-5-9-25(26)29(36)39)7-3-4-12-35-13-10-30(19-33,11-14-35)22-15-23(31)17-24(32)16-22/h5,8-9,15-17,20,27H,2-4,6-7,10-14,18H2,1H3,(H,34,37,38)
InChIKeyCTUWZPZTTMGYJV-UHFFFAOYSA-N
MW569.53 g/mol
LogP5.27
Rot. Bonds11

About 2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 166701198) has the molecular formula C30H34Cl2N4O3 and a molecular weight of 569.53 g/mol. Its IUPAC name is 2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
PubChem CID166701198
Molecular FormulaC30H34Cl2N4O3
Molecular Weight569.53 g/mol
Exact Mass568.20
IUPAC Name2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1Cc2c(CCCCN3CCC(C#N)(c4cc(Cl)cc(Cl)c4)CC3)cccc2C1=O
InChIInChI=1S/C30H34Cl2N4O3/c1-2-6-27(28(38)34-20-37)36-18-26-21(8-5-9-25(26)29(36)39)7-3-4-12-35-13-10-30(19-33,11-14-35)22-15-23(31)17-24(32)16-22/h5,8-9,15-17,20,27H,2-4,6-7,10-14,18H2,1H3,(H,34,37,38)
InChIKeyCTUWZPZTTMGYJV-UHFFFAOYSA-N
XLogP5.27
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701480
2-[7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701563
N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 166701395
2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701271
4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile
CID 146479768
2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701150
2-[7-[2-(dipropylamino)-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 171788986
1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile
CID 146479765
5-amino-5-oxo-2-(3-oxo-7-propyl-1H-isoindol-2-yl)pentanoic acid
CID 22612834
(2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile
CID 166701170
2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701714
2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal
CID 167279882

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 166701198) is 2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1Cc2c(CCCCN3CCC(C#N)(c4cc(Cl)cc(Cl)c4)CC3)cccc2C1=O.
What is the InChIKey of 2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The InChIKey is CTUWZPZTTMGYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O3/c1-2-6-27(28(38)34-20-37)36-18-26-21(8-5-9-25(26)29(36)39)7-3-4-12-35-13-10-30(19-33,11-14-35)22-15-23(31)17-24(32)16-22/h5,8-9,15-17,20,27H,2-4,6-7,10-14,18H2,1H3,(H,34,37,38).
What are the key properties of 2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 569.53 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 166701198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).