6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one

C25H29N3O3 — CID 69163669

IUPAC6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one
SMILESO=C1N=Cc2ccc(OCCCCN3CCN(c4cccc5c4CCOC5)CC3)cc21
InChIInChI=1S/C25H29N3O3/c29-25-23-16-21(7-6-19(23)17-26-25)31-14-2-1-9-27-10-12-28(13-11-27)24-5-3-4-20-18-30-15-8-22(20)24/h3-7,16-17H,1-2,8-15,18H2
InChIKeyRWPFMZJUNOXMOA-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.31
Rot. Bonds7

About 6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one

6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one (PubChem CID 69163669) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one.

Molecular Properties

Compound Name6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one
PubChem CID69163669
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one
SMILESO=C1N=Cc2ccc(OCCCCN3CCN(c4cccc5c4CCOC5)CC3)cc21
InChIInChI=1S/C25H29N3O3/c29-25-23-16-21(7-6-19(23)17-26-25)31-14-2-1-9-27-10-12-28(13-11-27)24-5-3-4-20-18-30-15-8-22(20)24/h3-7,16-17H,1-2,8-15,18H2
InChIKeyRWPFMZJUNOXMOA-UHFFFAOYSA-N
XLogP3.31
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164528
6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164306
7-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one
CID 21073805
6-[3-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
CID 25068964
8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 11951410
9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one
CID 143300653
6-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 21073431
5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 167451868
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
7-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 46888927

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one?
The IUPAC name of 6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one (CID 69163669) is 6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one.
What is the SMILES notation for 6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one?
The canonical SMILES for 6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one is O=C1N=Cc2ccc(OCCCCN3CCN(c4cccc5c4CCOC5)CC3)cc21.
What is the InChIKey of 6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one?
The InChIKey is RWPFMZJUNOXMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-25-23-16-21(7-6-19(23)17-26-25)31-14-2-1-9-27-10-12-28(13-11-27)24-5-3-4-20-18-30-15-8-22(20)24/h3-7,16-17H,1-2,8-15,18H2.
What are the key properties of 6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one?
6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one has a molecular weight of 419.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one is sourced from PubChem (CID 69163669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).