N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide

C22H27N3O2 — CID 167828840

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide
SMILESCOc1ccc(C2CC(C)CN2C(=O)NCc2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C22H27N3O2/c1-15-9-21(17-5-7-20(27-2)8-6-17)25(14-15)22(26)24-11-16-3-4-18-12-23-13-19(18)10-16/h3-8,10,15,21,23H,9,11-14H2,1-2H3,(H,24,26)
InChIKeyWTBGJXUKMXHJJB-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.59
Rot. Bonds4

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide (PubChem CID 167828840) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide
PubChem CID167828840
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide
SMILESCOc1ccc(C2CC(C)CN2C(=O)NCc2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C22H27N3O2/c1-15-9-21(17-5-7-20(27-2)8-6-17)25(14-15)22(26)24-11-16-3-4-18-12-23-13-19(18)10-16/h3-8,10,15,21,23H,9,11-14H2,1-2H3,(H,24,26)
InChIKeyWTBGJXUKMXHJJB-UHFFFAOYSA-N
XLogP3.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide (CID 167828840) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide is COc1ccc(C2CC(C)CN2C(=O)NCc2ccc3c(c2)CNC3)cc1.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide?
The InChIKey is WTBGJXUKMXHJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15-9-21(17-5-7-20(27-2)8-6-17)25(14-15)22(26)24-11-16-3-4-18-12-23-13-19(18)10-16/h3-8,10,15,21,23H,9,11-14H2,1-2H3,(H,24,26).
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 167828840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).