2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one

C20H25N3O — CID 70328533

IUPAC2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one
SMILESCC1C=CC(CN2Cc3cc(NC4CCNC4)ccc3C2=O)=CC1
InChIInChI=1S/C20H25N3O/c1-14-2-4-15(5-3-14)12-23-13-16-10-17(6-7-19(16)20(23)24)22-18-8-9-21-11-18/h2,4-7,10,14,18,21-22H,3,8-9,11-13H2,1H3
InChIKeyXBAQBWGEHWMXQY-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.94
Rot. Bonds4

About 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one

2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one (PubChem CID 70328533) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one
PubChem CID70328533
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one
SMILESCC1C=CC(CN2Cc3cc(NC4CCNC4)ccc3C2=O)=CC1
InChIInChI=1S/C20H25N3O/c1-14-2-4-15(5-3-14)12-23-13-16-10-17(6-7-19(16)20(23)24)22-18-8-9-21-11-18/h2,4-7,10,14,18,21-22H,3,8-9,11-13H2,1H3
InChIKeyXBAQBWGEHWMXQY-UHFFFAOYSA-N
XLogP2.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one with MolForge

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Related Compounds

5-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 726931
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-N-P-tolyl-acetamide
CID 344672
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 9798466
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide
CID 11290531
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11439016
5-fluoro-2-methyl-N-[2-methyl-4-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide
CID 59401765
5-fluoro-2-methyl-N-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide
CID 59401793
5-fluoro-2-methyl-N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide
CID 59401886
5-fluoro-2-methyl-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide
CID 67401728
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(2-isopropyl-phenyl)-acetamide
CID 680595
1H-Isoindole-1,3(2H)-dione, 5-(dimethylamino)-2-methyl-
CID 657642

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one?
The IUPAC name of 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one (CID 70328533) is 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one is CC1C=CC(CN2Cc3cc(NC4CCNC4)ccc3C2=O)=CC1.
What is the InChIKey of 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one?
The InChIKey is XBAQBWGEHWMXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-14-2-4-15(5-3-14)12-23-13-16-10-17(6-7-19(16)20(23)24)22-18-8-9-21-11-18/h2,4-7,10,14,18,21-22H,3,8-9,11-13H2,1H3.
What are the key properties of 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one?
2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one has a molecular weight of 323.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one is sourced from PubChem (CID 70328533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).