2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one

C21H29N3O — CID 56978095

IUPAC2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CCC(C)(N)CCc1cccn1C)C2
InChIInChI=1S/C21H29N3O/c1-15-12-17-14-24(20(25)19(17)13-16(15)2)11-9-21(3,22)8-7-18-6-5-10-23(18)4/h5-6,10,12-13H,7-9,11,14,22H2,1-4H3
InChIKeyUEKPXKRKVXTSKI-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.34
Rot. Bonds6

About 2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one

2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one (PubChem CID 56978095) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
PubChem CID56978095
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CCC(C)(N)CCc1cccn1C)C2
InChIInChI=1S/C21H29N3O/c1-15-12-17-14-24(20(25)19(17)13-16(15)2)11-9-21(3,22)8-7-18-6-5-10-23(18)4/h5-6,10,12-13H,7-9,11,14,22H2,1-4H3
InChIKeyUEKPXKRKVXTSKI-UHFFFAOYSA-N
XLogP3.34
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one (CID 56978095) is 2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one is Cc1cc2c(cc1C)C(=O)N(CCC(C)(N)CCc1cccn1C)C2.
What is the InChIKey of 2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
The InChIKey is UEKPXKRKVXTSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-15-12-17-14-24(20(25)19(17)13-16(15)2)11-9-21(3,22)8-7-18-6-5-10-23(18)4/h5-6,10,12-13H,7-9,11,14,22H2,1-4H3.
What are the key properties of 2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one?
2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one has a molecular weight of 339.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 56978095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).