2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde

C28H22F3N3O2+2 — CID 91319651

IUPAC2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde
SMILESNCc1cc[n+]2c(c1)-c1cc(C=O)ccc1C2.O=Cc1ccc2c(c1)-c1cc(C(F)(F)F)cc[n+]1C2
InChIInChI=1S/C14H9F3NO.C14H13N2O/c15-14(16,17)11-3-4-18-7-10-2-1-9(8-19)5-12(10)13(18)6-11;15-7-10-3-4-16-8-12-2-1-11(9-17)5-13(12)14(16)6-10/h1-6,8H,7H2;1-6,9H,7-8,15H2/q2*+1
InChIKeyVXNGHRBHIKCGLU-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.11
Rot. Bonds3

About 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde

2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde (PubChem CID 91319651) has the molecular formula C28H22F3N3O2+2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde.

Molecular Properties

Compound Name2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde
PubChem CID91319651
Molecular FormulaC28H22F3N3O2+2
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde
SMILESNCc1cc[n+]2c(c1)-c1cc(C=O)ccc1C2.O=Cc1ccc2c(c1)-c1cc(C(F)(F)F)cc[n+]1C2
InChIInChI=1S/C14H9F3NO.C14H13N2O/c15-14(16,17)11-3-4-18-7-10-2-1-9(8-19)5-12(10)13(18)6-11;15-7-10-3-4-16-8-12-2-1-11(9-17)5-13(12)14(16)6-10/h1-6,8H,7H2;1-6,9H,7-8,15H2/q2*+1
InChIKeyVXNGHRBHIKCGLU-UHFFFAOYSA-N
XLogP4.11
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10301306, Example 33
CID 146012364
US10301306, Example 41
CID 146012372
US10301306, Example 43
CID 146012374
US10301306, Example 53
CID 146012384
US10301306, Example 55
CID 146012386
US10301306, Example 73
CID 146012404
5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one
CID 154667174
6-[6-(4,4-Difluoropiperidine-1-carbonyl)naphthalen-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 154667246
6-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 154667380
14-Pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one
CID 171919641
1-[[4-(Trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde
CID 11044881
1-(3-Trifluoromethylbenzyl) indole-4-carbaldehyde
CID 18973257

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde?
The IUPAC name of 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde (CID 91319651) is 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde.
What is the SMILES notation for 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde?
The canonical SMILES for 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde is NCc1cc[n+]2c(c1)-c1cc(C=O)ccc1C2.O=Cc1ccc2c(c1)-c1cc(C(F)(F)F)cc[n+]1C2.
What is the InChIKey of 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde?
The InChIKey is VXNGHRBHIKCGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3NO.C14H13N2O/c15-14(16,17)11-3-4-18-7-10-2-1-9(8-19)5-12(10)13(18)6-11;15-7-10-3-4-16-8-12-2-1-11(9-17)5-13(12)14(16)6-10/h1-6,8H,7H2;1-6,9H,7-8,15H2/q2*+1.
What are the key properties of 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde?
2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde has a molecular weight of 489.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde is sourced from PubChem (CID 91319651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).