2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C31H39ClN4O4 — CID 166701176

IUPAC2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCCN(CCCCCOc1cccc2c1CN(C(CCC=O)C(=O)NC)C2=O)CCC(C#N)c1cccc(Cl)c1
InChIInChI=1S/C31H39ClN4O4/c1-3-35(17-15-24(21-33)23-10-7-11-25(32)20-23)16-5-4-6-19-40-29-14-8-12-26-27(29)22-36(31(26)39)28(13-9-18-37)30(38)34-2/h7-8,10-12,14,18,20,24,28H,3-6,9,13,15-17,19,22H2,1-2H3,(H,34,38)
InChIKeyCMSWLTOIZNKESQ-UHFFFAOYSA-N
MW567.13 g/mol
LogP4.96
Rot. Bonds17

About 2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166701176) has the molecular formula C31H39ClN4O4 and a molecular weight of 567.13 g/mol. Its IUPAC name is 2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID166701176
Molecular FormulaC31H39ClN4O4
Molecular Weight567.13 g/mol
Exact Mass566.27
IUPAC Name2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCCN(CCCCCOc1cccc2c1CN(C(CCC=O)C(=O)NC)C2=O)CCC(C#N)c1cccc(Cl)c1
InChIInChI=1S/C31H39ClN4O4/c1-3-35(17-15-24(21-33)23-10-7-11-25(32)20-23)16-5-4-6-19-40-29-14-8-12-26-27(29)22-36(31(26)39)28(13-9-18-37)30(38)34-2/h7-8,10-12,14,18,20,24,28H,3-6,9,13,15-17,19,22H2,1-2H3,(H,34,38)
InChIKeyCMSWLTOIZNKESQ-UHFFFAOYSA-N
XLogP4.96
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.13
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701164
(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-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701320
N-methyl-5-oxo-2-[3-oxo-7-[[1-[(1S)-1-phenylethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]pentanamide
CID 166794995
2-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130311984
N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 170121129
N-methyl-5-oxo-2-[3-oxo-7-(propanoylamino)-1H-isoindol-2-yl]pentanamide
CID 168945434
2-[7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389143
2-[7-[(3-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070242
2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145069989
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
4-[7-[(Z)-3-amino-4-(N-aminoanilino)but-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
CID 166795143

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166701176) is 2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CCN(CCCCCOc1cccc2c1CN(C(CCC=O)C(=O)NC)C2=O)CCC(C#N)c1cccc(Cl)c1.
What is the InChIKey of 2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is CMSWLTOIZNKESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O4/c1-3-35(17-15-24(21-33)23-10-7-11-25(32)20-23)16-5-4-6-19-40-29-14-8-12-26-27(29)22-36(31(26)39)28(13-9-18-37)30(38)34-2/h7-8,10-12,14,18,20,24,28H,3-6,9,13,15-17,19,22H2,1-2H3,(H,34,38).
What are the key properties of 2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 567.13 g/mol, XLogP of 4.96, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166701176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).