(8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone

C68H56N3O3+3 — CID 91807832

IUPAC(8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone
SMILESCC(C)(C)c1ccc2c(c1)C[n+]1cc(C(=O)c3ccccc3)ccc1-2.Cc1ccc2c(c1)C[n+]1cc(C(=O)c3ccccc3)ccc1-2.O=C(c1ccccc1)c1ccc2[n+](c1)Cc1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/C25H18NO.C23H22NO.C20H16NO/c27-25(19-9-5-2-6-10-19)21-12-14-24-23-13-11-20(18-7-3-1-4-8-18)15-22(23)17-26(24)16-21;1-23(2,3)19-10-11-20-18(13-19)15-24-14-17(9-12-21(20)24)22(25)16-7-5-4-6-8-16;1-14-7-9-18-17(11-14)13-21-12-16(8-10-19(18)21)20(22)15-5-3-2-4-6-15/h1-16H,17H2;4-14H,15H2,1-3H3;2-12H,13H2,1H3/q3*+1
InChIKeyFOXJNHGYYOYORY-UHFFFAOYSA-N
MW963.21 g/mol
LogP12.97
Rot. Bonds7

About (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone

(8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone (PubChem CID 91807832) has the molecular formula C68H56N3O3+3 and a molecular weight of 963.21 g/mol. Its IUPAC name is (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone.

Molecular Properties

Compound Name(8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone
PubChem CID91807832
Molecular FormulaC68H56N3O3+3
Molecular Weight963.21 g/mol
Exact Mass962.43
IUPAC Name(8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone
SMILESCC(C)(C)c1ccc2c(c1)C[n+]1cc(C(=O)c3ccccc3)ccc1-2.Cc1ccc2c(c1)C[n+]1cc(C(=O)c3ccccc3)ccc1-2.O=C(c1ccccc1)c1ccc2[n+](c1)Cc1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/C25H18NO.C23H22NO.C20H16NO/c27-25(19-9-5-2-6-10-19)21-12-14-24-23-13-11-20(18-7-3-1-4-8-18)15-22(23)17-26(24)16-21;1-23(2,3)19-10-11-20-18(13-19)15-24-14-17(9-12-21(20)24)22(25)16-7-5-4-6-8-16;1-14-7-9-18-17(11-14)13-21-12-16(8-10-19(18)21)20(22)15-5-3-2-4-6-15/h1-16H,17H2;4-14H,15H2,1-3H3;2-12H,13H2,1H3/q3*+1
InChIKeyFOXJNHGYYOYORY-UHFFFAOYSA-N
XLogP12.97
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.21
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone?
The IUPAC name of (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone (CID 91807832) is (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone.
What is the SMILES notation for (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone?
The canonical SMILES for (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone is CC(C)(C)c1ccc2c(c1)C[n+]1cc(C(=O)c3ccccc3)ccc1-2.Cc1ccc2c(c1)C[n+]1cc(C(=O)c3ccccc3)ccc1-2.O=C(c1ccccc1)c1ccc2[n+](c1)Cc1cc(-c3ccccc3)ccc1-2.
What is the InChIKey of (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone?
The InChIKey is FOXJNHGYYOYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NO.C23H22NO.C20H16NO/c27-25(19-9-5-2-6-10-19)21-12-14-24-23-13-11-20(18-7-3-1-4-8-18)15-22(23)17-26(24)16-21;1-23(2,3)19-10-11-20-18(13-19)15-24-14-17(9-12-21(20)24)22(25)16-7-5-4-6-8-16;1-14-7-9-18-17(11-14)13-21-12-16(8-10-19(18)21)20(22)15-5-3-2-4-6-15/h1-16H,17H2;4-14H,15H2,1-3H3;2-12H,13H2,1H3/q3*+1.
What are the key properties of (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone?
(8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone has a molecular weight of 963.21 g/mol, XLogP of 12.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone is sourced from PubChem (CID 91807832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).