N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C26H27N5O4 — CID 118465285

IUPACN-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESCc1[nH]cnc1CCNC(=O)c1ccc(CN2CCCC2=O)c(Oc2ccc3c(c2)CNC3=O)c1
InChIInChI=1S/C26H27N5O4/c1-16-22(30-15-29-16)8-9-27-25(33)17-4-5-18(14-31-10-2-3-24(31)32)23(12-17)35-20-6-7-21-19(11-20)13-28-26(21)34/h4-7,11-12,15H,2-3,8-10,13-14H2,1H3,(H,27,33)(H,28,34)(H,29,30)
InChIKeyHDXXYODTXJBIJR-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.85
Rot. Bonds8

About N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 118465285) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID118465285
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC NameN-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESCc1[nH]cnc1CCNC(=O)c1ccc(CN2CCCC2=O)c(Oc2ccc3c(c2)CNC3=O)c1
InChIInChI=1S/C26H27N5O4/c1-16-22(30-15-29-16)8-9-27-25(33)17-4-5-18(14-31-10-2-3-24(31)32)23(12-17)35-20-6-7-21-19(11-20)13-28-26(21)34/h4-7,11-12,15H,2-3,8-10,13-14H2,1H3,(H,27,33)(H,28,34)(H,29,30)
InChIKeyHDXXYODTXJBIJR-UHFFFAOYSA-N
XLogP2.85
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 118465285) is N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is Cc1[nH]cnc1CCNC(=O)c1ccc(CN2CCCC2=O)c(Oc2ccc3c(c2)CNC3=O)c1.
What is the InChIKey of N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is HDXXYODTXJBIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-16-22(30-15-29-16)8-9-27-25(33)17-4-5-18(14-31-10-2-3-24(31)32)23(12-17)35-20-6-7-21-19(11-20)13-28-26(21)34/h4-7,11-12,15H,2-3,8-10,13-14H2,1H3,(H,27,33)(H,28,34)(H,29,30).
What are the key properties of N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 473.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-[(1-oxo-2,3-dihydroisoindol-5-yl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 118465285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).