2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene

C38H43F3N4O2 — CID 153329893

IUPAC2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene
SMILESC#CC(CC1(c2cccc(N3Cc4c(cc([C@H](C)N5CCCC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)CN.C1=C\C=C/C=C\C=C/1
InChIInChI=1S/C30H35F3N4O2.C8H8/c1-4-23(35(3)19-34)15-29(17-39-18-29)22-8-7-9-24(14-22)37-16-26-25(28(37)38)12-21(13-27(26)30(31,32)33)20(2)36-10-5-6-11-36;1-2-4-6-8-7-5-3-1/h1,7-9,12-14,20,23H,5-6,10-11,15-19,34H2,2-3H3;1-8H/b;2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-/t20-,23?;/m0./s1
InChIKeyZJHQJMFSTKVVPP-NNQXICRGSA-N
MW644.78 g/mol
LogP6.76
Rot. Bonds8

About 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene

2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene (PubChem CID 153329893) has the molecular formula C38H43F3N4O2 and a molecular weight of 644.78 g/mol. Its IUPAC name is 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene.

Molecular Properties

Compound Name2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene
PubChem CID153329893
Molecular FormulaC38H43F3N4O2
Molecular Weight644.78 g/mol
Exact Mass644.33
IUPAC Name2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene
SMILESC#CC(CC1(c2cccc(N3Cc4c(cc([C@H](C)N5CCCC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)CN.C1=C\C=C/C=C\C=C/1
InChIInChI=1S/C30H35F3N4O2.C8H8/c1-4-23(35(3)19-34)15-29(17-39-18-29)22-8-7-9-24(14-22)37-16-26-25(28(37)38)12-21(13-27(26)30(31,32)33)20(2)36-10-5-6-11-36;1-2-4-6-8-7-5-3-1/h1,7-9,12-14,20,23H,5-6,10-11,15-19,34H2,2-3H3;1-8H/b;2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-/t20-,23?;/m0./s1
InChIKeyZJHQJMFSTKVVPP-NNQXICRGSA-N
XLogP6.76
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene 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

6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360191
6-[[(3R,4R)-3,4-difluoropiperidin-1-yl]methyl]-2-[3-[3-[(9-ethenyl-3-methyl-2,4,5,6,7,8-hexahydro-1,3-diazonin-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360418
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360524
6-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-[3-[3-[(9-methyl-7,9-diazaspiro[4.5]decan-8-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360527
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360564
2-[3-[3-[(5-cyclopentyl-3,6-dimethyl-1,3-diazinan-4-yl)methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360702
2-[[2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 139361201
2-[3-[3-[2-[aminomethyl(methyl)amino]-2-(methylamino)ethyl]oxetan-3-yl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361272
2-[3-[3-[5-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 139361281
2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium
CID 153329860
2-[3-[3-[(5Z,7Z,9Z)-2-[aminomethyl(methyl)amino]-4-methylidenedodeca-5,7,9,11-tetraenyl]oxetan-3-yl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 153329870
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155200489

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene?
The IUPAC name of 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene (CID 153329893) is 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene.
What is the SMILES notation for 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene?
The canonical SMILES for 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene is C#CC(CC1(c2cccc(N3Cc4c(cc([C@H](C)N5CCCC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)CN.C1=C\C=C/C=C\C=C/1.
What is the InChIKey of 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene?
The InChIKey is ZJHQJMFSTKVVPP-NNQXICRGSA-N. The full InChI is InChI=1S/C30H35F3N4O2.C8H8/c1-4-23(35(3)19-34)15-29(17-39-18-29)22-8-7-9-24(14-22)37-16-26-25(28(37)38)12-21(13-27(26)30(31,32)33)20(2)36-10-5-6-11-36;1-2-4-6-8-7-5-3-1/h1,7-9,12-14,20,23H,5-6,10-11,15-19,34H2,2-3H3;1-8H/b;2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-/t20-,23?;/m0./s1.
What are the key properties of 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene?
2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene has a molecular weight of 644.78 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene is sourced from PubChem (CID 153329893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).