2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one

C26H30N3O+ — CID 144950855

IUPAC2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCC1=CC(c2ccc(Cc3cc4c(cc3C)CN(C3CCCC3)C4=O)cc2)=C[NH2+]N1
InChIInChI=1S/C26H29N3O/c1-17-11-23-16-29(24-5-3-4-6-24)26(30)25(23)14-21(17)13-19-7-9-20(10-8-19)22-12-18(2)28-27-15-22/h7-12,14-15,24,27-28H,3-6,13,16H2,1-2H3/p+1
InChIKeyXXSTWVDTXUGHEH-UHFFFAOYSA-O
MW400.55 g/mol
LogP3.81
Rot. Bonds4

About 2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one

2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 144950855) has the molecular formula C26H30N3O+ and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID144950855
Molecular FormulaC26H30N3O+
Molecular Weight400.55 g/mol
Exact Mass400.24
IUPAC Name2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCC1=CC(c2ccc(Cc3cc4c(cc3C)CN(C3CCCC3)C4=O)cc2)=C[NH2+]N1
InChIInChI=1S/C26H29N3O/c1-17-11-23-16-29(24-5-3-4-6-24)26(30)25(23)14-21(17)13-19-7-9-20(10-8-19)22-12-18(2)28-27-15-22/h7-12,14-15,24,27-28H,3-6,13,16H2,1-2H3/p+1
InChIKeyXXSTWVDTXUGHEH-UHFFFAOYSA-O
XLogP3.81
TPSA48.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-5-methyl-6-[[4-[(E)-1-(methylamino)prop-1-en-2-yl]phenyl]methyl]-3H-isoindol-1-one
CID 144950833
2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one
CID 118468117
2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 118468253
6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
CID 118468202
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 129212798
4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 146614246
6-cyclohexyl-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 142597987
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
2-cyclopropyl-6-[2-(methylamino)ethyl]-3H-isoindol-1-one
CID 83840436
2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one
CID 12043715
3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one
CID 155275173

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one (CID 144950855) is 2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one is CC1=CC(c2ccc(Cc3cc4c(cc3C)CN(C3CCCC3)C4=O)cc2)=C[NH2+]N1.
What is the InChIKey of 2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is XXSTWVDTXUGHEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O/c1-17-11-23-16-29(24-5-3-4-6-24)26(30)25(23)14-21(17)13-19-7-9-20(10-8-19)22-12-18(2)28-27-15-22/h7-12,14-15,24,27-28H,3-6,13,16H2,1-2H3/p+1.
What are the key properties of 2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one?
2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 400.55 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 144950855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).