2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C29H37N3O4 — CID 138526825

IUPAC2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(OCc3ccc(CN4CCC(C)(C)CC4)cc3)cccc2C1=O
InChIInChI=1S/C29H37N3O4/c1-29(2)13-15-31(16-14-29)18-21-9-11-22(12-10-21)20-36-26-8-4-6-23-24(26)19-32(28(23)35)25(7-5-17-33)27(34)30-3/h4,6,8-12,17,25H,5,7,13-16,18-20H2,1-3H3,(H,30,34)
InChIKeyNRIZBZFZCMCKMM-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.94
Rot. Bonds10

About 2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 138526825) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID138526825
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(OCc3ccc(CN4CCC(C)(C)CC4)cc3)cccc2C1=O
InChIInChI=1S/C29H37N3O4/c1-29(2)13-15-31(16-14-29)18-21-9-11-22(12-10-21)20-36-26-8-4-6-23-24(26)19-32(28(23)35)25(7-5-17-33)27(34)30-3/h4,6,8-12,17,25H,5,7,13-16,18-20H2,1-3H3,(H,30,34)
InChIKeyNRIZBZFZCMCKMM-UHFFFAOYSA-N
XLogP3.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 129236667
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
2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
CID 170444137
3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 135292752
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
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-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701320
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 129236680
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67332761
methyl 5-amino-4-[7-[[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334849

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 138526825) is 2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2c(OCc3ccc(CN4CCC(C)(C)CC4)cc3)cccc2C1=O.
What is the InChIKey of 2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is NRIZBZFZCMCKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-29(2)13-15-31(16-14-29)18-21-9-11-22(12-10-21)20-36-26-8-4-6-23-24(26)19-32(28(23)35)25(7-5-17-33)27(34)30-3/h4,6,8-12,17,25H,5,7,13-16,18-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 491.63 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 138526825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).